2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate

C33H23CrN8O9S — CID 170854161

About 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate

2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate (PubChem CID 170854161) has the molecular formula C33H23CrN8O9S and a molecular weight of 759.66 g/mol. Its IUPAC name is 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

• Compound Name: 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
• PubChem CID: 170854161
• Molecular Formula: C33H23CrN8O9S
• Molecular Weight: 759.66 g/mol
• Exact Mass: 759.07
• IUPAC Name: 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
• SMILES: Cc1nn(-c2ccccc2)c([O-])c1/N=N\c1ccccc1C(=O)[O-].Nc1ccc2c(S(=O)(=O)O)cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].[Cr+3]
• InChI: InChI=1S/C17H14N4O3.C16H12N4O6S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;17-12-6-5-10-11(2-1-3-15(10)27(24,25)26)16(12)19-18-13-7-4-9(20(22)23)8-14(13)21;/h2-10,22H,1H3,(H,23,24);1-8,21H,17H2,(H,24,25,26);/q;;+3/p-3/b19-18-;19-18+
• InChIKey: ZOAVWKVTNLGIAM-QXVGFMECSA-K
• XLogP: 5.10
• TPSA: 277.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?

The IUPAC name of 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate (CID 170854161) is 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate.

What is the SMILES notation for 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?

The canonical SMILES for 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate is Cc1nn(-c2ccccc2)c([O-])c1/N=N\c1ccccc1C(=O)[O-].Nc1ccc2c(S(=O)(=O)O)cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].[Cr+3].

What is the InChIKey of 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?

The InChIKey is ZOAVWKVTNLGIAM-QXVGFMECSA-K. The full InChI is InChI=1S/C17H14N4O3.C16H12N4O6S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;17-12-6-5-10-11(2-1-3-15(10)27(24,25)26)16(12)19-18-13-7-4-9(20(22)23)8-14(13)21;/h2-10,22H,1H3,(H,23,24);1-8,21H,17H2,(H,24,25,26);/q;;+3/p-3/b19-18-;19-18+;.

What are the key properties of 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?

2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate has a molecular weight of 759.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 170854161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).