(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C33H28N8O3S — CID 6111849

IUPAC(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(Sc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c2N)cc1
InChIInChI=1S/C33H28N8O3S/c1-19-3-5-21(6-4-19)38-41-32-30(34)20(2)17-28(31(32)35)40-37-23-9-14-26(15-10-23)45-25-12-7-22(8-13-25)36-39-24-11-16-29(42)27(18-24)33(43)44/h3-18,36H,34-35H2,1-2H3,(H,43,44)/b39-24+,40-37+,41-38+
InChIKeyXUKXIDXEQXJIMP-MQVQQUHPSA-N
MW616.71 g/mol
LogP8.37
Rot. Bonds9

About (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6111849) has the molecular formula C33H28N8O3S and a molecular weight of 616.71 g/mol. Its IUPAC name is (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID6111849
Molecular FormulaC33H28N8O3S
Molecular Weight616.71 g/mol
Exact Mass616.20
IUPAC Name(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(Sc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c2N)cc1
InChIInChI=1S/C33H28N8O3S/c1-19-3-5-21(6-4-19)38-41-32-30(34)20(2)17-28(31(32)35)40-37-23-9-14-26(15-10-23)45-25-12-7-22(8-13-25)36-39-24-11-16-29(42)27(18-24)33(43)44/h3-18,36H,34-35H2,1-2H3,(H,43,44)/b39-24+,40-37+,41-38+
InChIKeyXUKXIDXEQXJIMP-MQVQQUHPSA-N
XLogP8.37
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 58.37
H-Bond Donors ≤ 54
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 (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6111849) is (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(Sc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c2N)cc1.
What is the InChIKey of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is XUKXIDXEQXJIMP-MQVQQUHPSA-N. The full InChI is InChI=1S/C33H28N8O3S/c1-19-3-5-21(6-4-19)38-41-32-30(34)20(2)17-28(31(32)35)40-37-23-9-14-26(15-10-23)45-25-12-7-22(8-13-25)36-39-24-11-16-29(42)27(18-24)33(43)44/h3-18,36H,34-35H2,1-2H3,(H,43,44)/b39-24+,40-37+,41-38+.
What are the key properties of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 616.71 g/mol, XLogP of 8.37, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6111849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).