trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

C34H21N8Na3O14S3 — CID 135854078

About trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135854078) has the molecular formula C34H21N8Na3O14S3 and a molecular weight of 930.75 g/mol. Its IUPAC name is trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135854078
• Molecular Formula: C34H21N8Na3O14S3
• Molecular Weight: 930.75 g/mol
• Exact Mass: 930.00
• IUPAC Name: trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=N/c4cc(/N=N/c5ccc(Nc6ccccc6)c(S(=O)(=O)[O-])c5)c(O)cc4O)c3c2O)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H24N8O14S3.3Na/c43-28-17-29(44)26(16-25(28)38-37-21-8-11-24(30(14-21)58(51,52)53)35-19-4-2-1-3-5-19)39-40-27-15-23(57(48,49)50)12-18-13-31(59(54,55)56)33(34(45)32(18)27)41-36-20-6-9-22(10-7-20)42(46)47;;;/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b38-37+,40-39+,41-36+
• InChIKey: ACUCGXMQEHNUDP-WUEOXAKESA-K
• XLogP: -1.42
• TPSA: 361.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.75
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 135854078) is trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=N/c4cc(/N=N/c5ccc(Nc6ccccc6)c(S(=O)(=O)[O-])c5)c(O)cc4O)c3c2O)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is ACUCGXMQEHNUDP-WUEOXAKESA-K. The full InChI is InChI=1S/C34H24N8O14S3.3Na/c43-28-17-29(44)26(16-25(28)38-37-21-8-11-24(30(14-21)58(51,52)53)35-19-4-2-1-3-5-19)39-40-27-15-23(57(48,49)50)12-18-13-31(59(54,55)56)33(34(45)32(18)27)41-36-20-6-9-22(10-7-20)42(46)47;;;/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b38-37+,40-39+,41-36+;;;.

What are the key properties of trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 930.75 g/mol, XLogP of -1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135854078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).