4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

C34H27N9O13S4 — CID 74934341

About 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 74934341) has the molecular formula C34H27N9O13S4 and a molecular weight of 897.91 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• PubChem CID: 74934341
• Molecular Formula: C34H27N9O13S4
• Molecular Weight: 897.91 g/mol
• Exact Mass: 897.06
• IUPAC Name: 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)C(=NNc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c1
• InChI: InChI=1S/C34H27N9O13S4/c35-18-6-11-25(24(36)14-18)41-39-20-7-9-22(26(15-20)57(45,46)47)23-10-8-21(16-27(23)58(48,49)50)40-42-32-28(59(51,52)53)12-17-13-29(60(54,55)56)33(34(44)30(17)31(32)37)43-38-19-4-2-1-3-5-19/h1-16,38H,35-37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-39+,42-40+,43-33?
• InChIKey: NHHUQZDHKGVWFW-DWNCFOBKSA-N
• XLogP: 5.56
• TPSA: 386.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	897.91
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 74934341) is 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)C(=NNc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c1.

What is the InChIKey of 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The InChIKey is NHHUQZDHKGVWFW-DWNCFOBKSA-N. The full InChI is InChI=1S/C34H27N9O13S4/c35-18-6-11-25(24(36)14-18)41-39-20-7-9-22(26(15-20)57(45,46)47)23-10-8-21(16-27(23)58(48,49)50)40-42-32-28(59(51,52)53)12-17-13-29(60(54,55)56)33(34(44)30(17)31(32)37)43-38-19-4-2-1-3-5-19/h1-16,38H,35-37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-39+,42-40+,43-33?.

What are the key properties of 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 897.91 g/mol, XLogP of 5.56, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 74934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).