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Screening compounds

5d ROX

CAS 2507954-16-5Formula C33H29Cl2N2O5+Molar mass 604.51 g/mol
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5d ROX chemical structure, C33H29Cl2N2O5+, CAS 2507954-16-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2507954-16-5
Formula
C33H29Cl2N2O5+
Molar mass
604.51 g/mol
HS code
293499
Category
Screening compounds

What is 5d ROX?

Plain description, key identifiers and synonyms

5d ROX is a chemical substance with the molecular formula C33H29Cl2N2O5+ and a molar mass of 604.51 g/mol. Its CAS registry number is 2507954-16-5. The IUPAC name is 2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzene-1,3-dicarboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzene-1,3-dicarboxylic acid
CAS number
2507954-16-5
Molecular formula
C33H29Cl2N2O5+
InChIKey
OBPJAMUJQZPTJN-UHFFFAOYSA-O
InChI
InChI=1S/C33H28Cl2N2O5/c34-23-15-22(32(38)39)27(35)26(33(40)41)25(23)24-20-13-16-5-1-9-36-11-3-7-18(28(16)36)30(20)42-31-19-8-4-12-37-10-2-6-17(29(19)37)14-21(24)31/h13-15H,1-12H2,(H-,38,39,40,41)/p+1
SMILES (canonical and isomeric)
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C(=C8C(=O)O)Cl)C(=O)O)Cl)CCC7

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
604.51 g/molcalc.
Exact mass
603.1448 Dacalc.
LogP (octanol/water)
4.83calc.
Topological polar surface area
90.08 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
42calc.
Rings
8calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.36calc.
Formal charge
1calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)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, c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1

c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1

8 rings, 34 atoms.

26 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.

5d ROX suppliers

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5d ROX 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

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 5d ROX is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for 5d ROX is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 5d ROX, based on the data on this page

What is 5d ROX?

5d ROX is a chemical substance with the molecular formula C33H29Cl2N2O5+ and a molar mass of 604.51 g/mol. Its CAS registry number is 2507954-16-5.

What is the CAS number of 5d ROX?

The CAS registry number of 5d ROX is 2507954-16-5.

What is the molecular formula and weight of 5d ROX?

The molecular formula of 5d ROX is C33H29Cl2N2O5+ and its molar mass is 604.51 g/mol.

What is 5d ROX used for?

Known uses and roles of 5d ROX include building blocks in research and laboratory and screening compounds in research and laboratory.

Is 5d ROX hazardous?

No GHS hazard classification for 5d ROX 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 5d ROX?

5d ROX is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 5d ROX?

Post a free request on CompoundList and suppliers of 5d ROX will send you quotes. Your contact details stay private until you accept a quote.

What is the price of 5d ROX?

Suppliers quote 5d ROX 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 5d ROX

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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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