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

C34H28N10O10S3 — CID 54421966

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

4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 54421966) has the molecular formula C34H28N10O10S3 and a molecular weight of 832.86 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-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]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• PubChem CID: 54421966
• Molecular Formula: C34H28N10O10S3
• Molecular Weight: 832.86 g/mol
• Exact Mass: 832.12
• IUPAC Name: 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)C(=NNc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)O)cc2)c(N)c1
• InChI: InChI=1S/C34H28N10O10S3/c35-19-6-12-25(24(36)16-19)42-39-22-9-7-20(8-10-22)38-26-13-11-23(17-27(26)55(46,47)48)41-43-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)37)44-40-21-4-2-1-3-5-21/h1-17,38,40H,35-37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-39+,43-41+,44-33?
• InChIKey: KWVXGUWQXJDWLE-WPQOLHCASA-N
• XLogP: 6.39
• TPSA: 344.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	832.86
LogP ≤ 5	6.39
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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-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]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 54421966) is 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-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]anilino]-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]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)C(=NNc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)O)cc2)c(N)c1.

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

The InChIKey is KWVXGUWQXJDWLE-WPQOLHCASA-N. The full InChI is InChI=1S/C34H28N10O10S3/c35-19-6-12-25(24(36)16-19)42-39-22-9-7-20(8-10-22)38-26-13-11-23(17-27(26)55(46,47)48)41-43-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)37)44-40-21-4-2-1-3-5-21/h1-17,38,40H,35-37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-39+,43-41+,44-33?.

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

4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 832.86 g/mol, XLogP of 6.39, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 54421966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).