bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron

C32H21CrN8O20S4 — CID 165361040

About bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron

bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron (PubChem CID 165361040) has the molecular formula C32H21CrN8O20S4 and a molecular weight of 1017.82 g/mol. Its IUPAC name is bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron.

Molecular Properties

• Compound Name: bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron
• PubChem CID: 165361040
• Molecular Formula: C32H21CrN8O20S4
• Molecular Weight: 1017.82 g/mol
• Exact Mass: 1016.92
• IUPAC Name: bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron
• SMILES: Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3[O-])c([O-])c12.Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3[O-])c([O-])c12.[Cr+3].[H+].[H+].[H+].[H+].[H+]
• InChI: InChI=1S/2C16H12N4O10S2.Cr/c2*17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-2-1-8(20(23)24)5-12(11)21;/h2*1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);/q;;+3/p-3/b2*19-18+
• InChIKey: JLJQNSLLEWFZIK-VFUQPONKSA-K
• XLogP: 1.96
• TPSA: 508.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.82
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron?

The IUPAC name of bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron (CID 165361040) is bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron.

What is the SMILES notation for bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron?

The canonical SMILES for bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron is Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3[O-])c([O-])c12.Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3[O-])c([O-])c12.[Cr+3].[H+].[H+].[H+].[H+].[H+].

What is the InChIKey of bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron?

The InChIKey is JLJQNSLLEWFZIK-VFUQPONKSA-K. The full InChI is InChI=1S/2C16H12N4O10S2.Cr/c2*17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-2-1-8(20(23)24)5-12(11)21;/h2*1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);/q;;+3/p-3/b2*19-18+;.

What are the key properties of bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron?

bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron has a molecular weight of 1017.82 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron is sourced from PubChem (CID 165361040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).