HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

(3Z)-3-[[4-[4-(2,4-Diamino-5-methyl-phenyl)diazenyl-3-methyl-2-sulfo-phenyl]diazenylphenyl]hydrazinylidene]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid

HCID 413238
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
6330-91-2
Standard SMILES
Cc1cc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)c(S(=O)(=O)O)c2C)c(N)cc1N
InChIKey
VWFBJVZMOBJQJL-UHFFFAOYSA-N
Molecular formula
C27H24N8O6S
Average molar mass
588.6 g/mol
Monoisotopic mass
588.15395169

Names & identifiers

Preferred name
(3Z)-3-[[4-[4-(2,4-Diamino-5-methyl-phenyl)diazenyl-3-methyl-2-sulfo-phenyl]diazenylphenyl]hydrazinylidene]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid
IUPAC
5-[[4-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]-3-methyl-2-sulfophenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

Names & synonyms

6330-91-2SCHEMBL2678617SCHEMBL2678622DTXSID70425387(3Z)-3-[[4-[4-(2,4-DIAMINO-5-METHYL-PHENYL)DIAZENYL-3-METHYL-2-SULFO-PHENYL]DIAZENYLPHENYL]HYDRAZINYLIDENE]-6-OXO-CYCLOHEXA-1,4-DIENE-1-CARBOXYLIC ACID3-(2-{4-[(E)-{4-[(E)-(2,4-Diamino-5-methylphenyl)diazenyl]-3-methyl-2-sulfophenyl}diazenyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Database identifiers

CAS
6330-91-2
PubChem CID
413238
DTXSID
DTXSID70425387

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
246 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
14
Rotatable bonds
8
Heavy atoms
42
Formal charge
0
Complexity
1,110

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes