(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C29H25ClN6O8S — CID 170846954

IUPAC(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(C)cc1/N=C(\O)Nc1ccc(N/N=C2/C=CC(=O)C(C(=O)O)=C2)cc1
InChIInChI=1S/C29H25ClN6O8S/c1-3-44-26-15-23(36-35-20-8-10-22(30)27(14-20)45(41,42)43)16(2)12-24(26)32-29(40)31-17-4-6-18(7-5-17)33-34-19-9-11-25(37)21(13-19)28(38)39/h4-15,33H,3H2,1-2H3,(H,38,39)(H2,31,32,40)(H,41,42,43)/b34-19-,36-35+
InChIKeyRHAJDERUUBVNQV-FKGGZSGFSA-N
MW653.07 g/mol
LogP6.28
Rot. Bonds10

About (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 170846954) has the molecular formula C29H25ClN6O8S and a molecular weight of 653.07 g/mol. Its IUPAC name is (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID170846954
Molecular FormulaC29H25ClN6O8S
Molecular Weight653.07 g/mol
Exact Mass652.11
IUPAC Name(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(C)cc1/N=C(\O)Nc1ccc(N/N=C2/C=CC(=O)C(C(=O)O)=C2)cc1
InChIInChI=1S/C29H25ClN6O8S/c1-3-44-26-15-23(36-35-20-8-10-22(30)27(14-20)45(41,42)43)16(2)12-24(26)32-29(40)31-17-4-6-18(7-5-17)33-34-19-9-11-25(37)21(13-19)28(38)39/h4-15,33H,3H2,1-2H3,(H,38,39)(H2,31,32,40)(H,41,42,43)/b34-19-,36-35+
InChIKeyRHAJDERUUBVNQV-FKGGZSGFSA-N
XLogP6.28
TPSA211.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 170846954) is (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is CCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(C)cc1/N=C(\O)Nc1ccc(N/N=C2/C=CC(=O)C(C(=O)O)=C2)cc1.
What is the InChIKey of (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is RHAJDERUUBVNQV-FKGGZSGFSA-N. The full InChI is InChI=1S/C29H25ClN6O8S/c1-3-44-26-15-23(36-35-20-8-10-22(30)27(14-20)45(41,42)43)16(2)12-24(26)32-29(40)31-17-4-6-18(7-5-17)33-34-19-9-11-25(37)21(13-19)28(38)39/h4-15,33H,3H2,1-2H3,(H,38,39)(H2,31,32,40)(H,41,42,43)/b34-19-,36-35+.
What are the key properties of (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 653.07 g/mol, XLogP of 6.28, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 170846954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).