N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid

C35H27N9O12S3 — CID 172936257

About N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid

N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid (PubChem CID 172936257) has the molecular formula C35H27N9O12S3 and a molecular weight of 861.85 g/mol. Its IUPAC name is N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid
• PubChem CID: 172936257
• Molecular Formula: C35H27N9O12S3
• Molecular Weight: 861.85 g/mol
• Exact Mass: 861.09
• IUPAC Name: N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid
• SMILES: NC1=CC(=O)/C(=N\Nc2ccc(/N=C(\O)c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)/C(=N\Nc4ccc(S(=O)(=O)O)cc4)C(S(=O)(=O)O)=C5)cc3)cc2)C=C1
• InChI: InChI=1S/C35H27N9O12S3/c36-20-3-14-26(27(45)17-20)42-39-23-8-6-21(7-9-23)38-35(47)18-1-4-22(5-2-18)40-43-32-28(58(51,52)53)15-19-16-29(59(54,55)56)33(34(46)30(19)31(32)37)44-41-24-10-12-25(13-11-24)57(48,49)50/h1-17,39,41H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-26-,43-40+,44-33-
• InChIKey: DSXIZGFYGDKUCG-GJMXRNHASA-N
• XLogP: 4.46
• TPSA: 355.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.85
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid?

The IUPAC name of N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid (CID 172936257) is N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid.

What is the SMILES notation for N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid?

The canonical SMILES for N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid is NC1=CC(=O)/C(=N\Nc2ccc(/N=C(\O)c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)/C(=N\Nc4ccc(S(=O)(=O)O)cc4)C(S(=O)(=O)O)=C5)cc3)cc2)C=C1.

What is the InChIKey of N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid?

The InChIKey is DSXIZGFYGDKUCG-GJMXRNHASA-N. The full InChI is InChI=1S/C35H27N9O12S3/c36-20-3-14-26(27(45)17-20)42-39-23-8-6-21(7-9-23)38-35(47)18-1-4-22(5-2-18)40-43-32-28(58(51,52)53)15-19-16-29(59(54,55)56)33(34(46)30(19)31(32)37)44-41-24-10-12-25(13-11-24)57(48,49)50/h1-17,39,41H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-26-,43-40+,44-33-.

What are the key properties of N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid?

N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid has a molecular weight of 861.85 g/mol, XLogP of 4.46, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid is sourced from PubChem (CID 172936257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).