Benzoic acid,5-[2-[4-[[[4-[2-[2,4-dihydroxy-5-[2-[2-hydroxy-5-[2-(3-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]amino]carbonyl]phenyl]diazenyl]-2-hydroxy-

Name: Benzoic acid,5-[2-[4-[[[4-[2-[2,4-dihydroxy-5-[2-[2-hydroxy-5-[2-(3-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]amino]carbonyl]phenyl]diazenyl]-2-hydroxy-
SKU: ACM94021337
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CAS

94021-33-7

Catalog Number

ACM94021337

Category

Other Products

Molecular Weight

801.74028

Molecular Formula

C₃₈H₂₇N₉O₁₀S

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Specification

Synonyms

EINECS 301-427-8, CID6366363, 5-((4-(((4-((2,4-Dihydroxy-5-((2-hydroxy-5-((3-sulphophenyl)azo)phenyl)azo)phenyl)azo)phenyl)amino)carbonyl)phenyl)azo)salicylic acid, 94021-33-7

IUPAC Name

(3E)-3-[[4-[[4-[[(3Z)-4-hydroxy-6-oxo-3-[(E)-[6-oxo-3-[2-(3-sulfophenyl)hydrazinyl]cyclohexa-2,4-dien-1-ylidene]hydrazinylidene]cyclohexa-1,4-dien-1-yl]diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Canonical SMILES

C1=CC(=CC(=C1)S(=O)(=O)O)NNC2=CC(=NN=C3C=C(C(=O)C=C3O)N=NC4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)NN=C6C=CC(=O)C(=C6)C(=O)O)C(=O)C=C2

InChI Key

DIMJKSMNIVYLTC-FGBDXPEVSA-N

EC Number

301-427-8

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C38H27N9O10S.

When was the compound created and last modified?

The compound was created on August 8, 2005, and last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-[[4-[[4-[[2,4-dihydroxy-5-[[2-hydroxy-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the InChIKey of the compound?

The InChIKey of the compound is SSNDPDUSNMRTPG-UHFFFAOYSA-N.

How many hydrogen bond donor counts does the compound have?

The compound has 7 hydrogen bond donor counts.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 7.3.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 309 Å².

How many hydrogen bond acceptor counts does the compound have?

The compound has 18 hydrogen bond acceptor counts.

What is the heavy atom count of the compound?

The heavy atom count of the compound is 58.