(6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid

C36H29N7O12S3 — CID 6912899

About (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid

(6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 6912899) has the molecular formula C36H29N7O12S3 and a molecular weight of 847.87 g/mol. Its IUPAC name is (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
• PubChem CID: 6912899
• Molecular Formula: C36H29N7O12S3
• Molecular Weight: 847.87 g/mol
• Exact Mass: 847.10
• IUPAC Name: (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(-c2ccc(N/N=C3/C=CC(=O)C=C3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(c1N)C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C36H29N7O12S3/c1-18-13-20(3-10-26(18)39-41-28-12-7-24(44)17-29(28)45)21-4-11-27(19(2)14-21)40-42-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)37)43-38-23-5-8-25(9-6-23)56(47,48)49/h3-17,38-39,45H,37H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/b41-28-,42-40+,43-35-
• InChIKey: MAGLKCMFHOMNNZ-MOOUFLKNSA-N
• XLogP: 5.70
• TPSA: 317.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The IUPAC name of (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 6912899) is (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The canonical SMILES for (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid is Cc1cc(-c2ccc(N/N=C3/C=CC(=O)C=C3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(c1N)C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2.

What is the InChIKey of (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The InChIKey is MAGLKCMFHOMNNZ-MOOUFLKNSA-N. The full InChI is InChI=1S/C36H29N7O12S3/c1-18-13-20(3-10-26(18)39-41-28-12-7-24(44)17-29(28)45)21-4-11-27(19(2)14-21)40-42-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)37)43-38-23-5-8-25(9-6-23)56(47,48)49/h3-17,38-39,45H,37H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/b41-28-,42-40+,43-35-.

What are the key properties of (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

(6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 847.87 g/mol, XLogP of 5.70, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).