sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C34H28N8NaO5+ — CID 54603300

IUPACsodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1cc(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(CC(=O)O)cc2)c1N.[Na+]
InChIInChI=1S/C34H28N8O5.Na/c1-19-16-28(32(36)33(31(19)35)42-39-23-8-2-20(3-9-23)17-30(44)45)41-38-25-12-6-22(7-13-25)21-4-10-24(11-5-21)37-40-26-14-15-29(43)27(18-26)34(46)47;/h2-16,18,37H,17,35-36H2,1H3,(H,44,45)(H,46,47);/q;+1/b40-26-,41-38+,42-39+;
InChIKeyQWKDAQYUHMBFPW-UWZVZFCKSA-N
MW651.64 g/mol
LogP4.21
Rot. Bonds10

About sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 54603300) has the molecular formula C34H28N8NaO5+ and a molecular weight of 651.64 g/mol. Its IUPAC name is sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Namesodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID54603300
Molecular FormulaC34H28N8NaO5+
Molecular Weight651.64 g/mol
Exact Mass651.21
IUPAC Namesodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1cc(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(CC(=O)O)cc2)c1N.[Na+]
InChIInChI=1S/C34H28N8O5.Na/c1-19-16-28(32(36)33(31(19)35)42-39-23-8-2-20(3-9-23)17-30(44)45)41-38-25-12-6-22(7-13-25)21-4-10-24(11-5-21)37-40-26-14-15-29(43)27(18-26)34(46)47;/h2-16,18,37H,17,35-36H2,1H3,(H,44,45)(H,46,47);/q;+1/b40-26-,41-38+,42-39+;
InChIKeyQWKDAQYUHMBFPW-UWZVZFCKSA-N
XLogP4.21
TPSA217.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.64
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 54603300) is sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1cc(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(CC(=O)O)cc2)c1N.[Na+].
What is the InChIKey of sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is QWKDAQYUHMBFPW-UWZVZFCKSA-N. The full InChI is InChI=1S/C34H28N8O5.Na/c1-19-16-28(32(36)33(31(19)35)42-39-23-8-2-20(3-9-23)17-30(44)45)41-38-25-12-6-22(7-13-25)21-4-10-24(11-5-21)37-40-26-14-15-29(43)27(18-26)34(46)47;/h2-16,18,37H,17,35-36H2,1H3,(H,44,45)(H,46,47);/q;+1/b40-26-,41-38+,42-39+;.
What are the key properties of sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 651.64 g/mol, XLogP of 4.21, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 54603300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).