trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate

C29H17CrN7Na3O14S2 — CID 165360897

About trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate

trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate (PubChem CID 165360897) has the molecular formula C29H17CrN7Na3O14S2 and a molecular weight of 872.59 g/mol. Its IUPAC name is trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate.

Molecular Properties

• Compound Name: trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate
• PubChem CID: 165360897
• Molecular Formula: C29H17CrN7Na3O14S2
• Molecular Weight: 872.59 g/mol
• Exact Mass: 871.94
• IUPAC Name: trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate
• SMILES: Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-].O=[N+]([O-])c1cc(/N=C/c2ccccc2[O-])c([O-])c(S(=O)(=O)[O-])c1.[Cr+3].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H13N5O7S.C13H10N2O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;16-11-4-2-1-3-8(11)7-14-10-5-9(15(18)19)6-12(13(10)17)23(20,21)22;;;;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);1-7,16-17H,(H,20,21,22);;;;/q;;+3;3*+1/p-6/b;14-7+
• InChIKey: WDYKTEHQBVEBGI-VDJQSQBJSA-H
• XLogP: -7.19
• TPSA: 343.04 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.59
LogP ≤ 5	-7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate?

The IUPAC name of trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate (CID 165360897) is trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate.

What is the SMILES notation for trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate?

The canonical SMILES for trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate is Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-].O=[N+]([O-])c1cc(/N=C/c2ccccc2[O-])c([O-])c(S(=O)(=O)[O-])c1.[Cr+3].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate?

The InChIKey is WDYKTEHQBVEBGI-VDJQSQBJSA-H. The full InChI is InChI=1S/C16H13N5O7S.C13H10N2O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;16-11-4-2-1-3-8(11)7-14-10-5-9(15(18)19)6-12(13(10)17)23(20,21)22;;;;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);1-7,16-17H,(H,20,21,22);;;;/q;;+3;3*+1/p-6/b;14-7+;;;;.

What are the key properties of trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate?

trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate has a molecular weight of 872.59 g/mol, XLogP of -7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate is sourced from PubChem (CID 165360897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).