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Carboxylic acids and anhydrides

Hexabrix

CAS 76820-74-1Formula C55H58I12N11NaO21Molar mass 2,754.96 g/mol
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Hexabrix chemical structure, C55H58I12N11NaO21, CAS 76820-74-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
76820-74-1
Formula
C55H58I12N11NaO21
Molar mass
2,754.96 g/mol
HS code
292429
Category
Carboxylic acids and anhydrides

What is Hexabrix?

Plain description, key identifiers and synonyms

Hexabrix is a chemical substance with the molecular formula C55H58I12N11NaO21 and a molar mass of 2,754.96 g/mol. Its CAS registry number is 76820-74-1. The IUPAC name is sodium, 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate, 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid, (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
sodium, 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate, 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid, (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CAS number
76820-74-1
Molecular formula
C55H58I12N11NaO21
InChIKey
HIEBCAZLQQSNKK-RZNNTOFGSA-M
InChI
InChI=1S/2C24H21I6N5O8.C7H17NO5.Na/c2*1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);4-13H,2-3H2,1H3;/q;;;+1/p-1/t;;4-,5+,6+,7+;/m..0./s1
Canonical SMILES
CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNCC(O)C(O)C(O)C(O)CO.[Na+]
Isomeric SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Na+]

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
2,754.96 g/molcalc.
Exact mass
2,754.2243 Dacalc.
LogP (octanol/water)
-0.8calc.
Topological polar surface area
504.5 Ųcalc.
Hydrogen bond donors
17calc.
Hydrogen bond acceptors
21calc.
Rotatable bonds
26calc.
Heavy atoms
100calc.
Rings
4calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
4calc.
Components
4calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(CNC(=O)c1ccccc1)Nc1ccccc1

O=C(CNC(=O)c1ccccc1)Nc1ccccc1

2 rings, 19 atoms, the N-(2-Anilino-2-oxoethyl)benzamide ring system.

138 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Hexabrix suppliers

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Hexabrix price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Hexabrix is traded under.

HS 2924.29Indicative HS code

Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other

World exports in 2024
$5.69B
−5.1% vs 2023, imports $5.8B
2019 to 2024
Top exporters
  1. China32.3%
  2. Switzerland * partner reported13.6%
  3. Norway * partner reported12.8%
Top importers
  1. United States15.9%
  2. Ireland15.8%
  3. Germany11.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Hexabrix is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Hexabrix, based on the data on this page

What is Hexabrix?

Hexabrix is a chemical substance with the molecular formula C55H58I12N11NaO21 and a molar mass of 2,754.96 g/mol. Its CAS registry number is 76820-74-1.

What is the CAS number of Hexabrix?

The CAS registry number of Hexabrix is 76820-74-1.

What is the molecular formula and weight of Hexabrix?

The molecular formula of Hexabrix is C55H58I12N11NaO21 and its molar mass is 2,754.96 g/mol.

Is Hexabrix hazardous?

No GHS hazard classification for Hexabrix is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Hexabrix?

Hexabrix is usually classified under HS code 292429 (Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Hexabrix?

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What is the price of Hexabrix?

Suppliers quote Hexabrix on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Hexabrix

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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