disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

C36H22CrN8Na2O11S+ — CID 170840002

About disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 170840002) has the molecular formula C36H22CrN8Na2O11S+ and a molecular weight of 872.66 g/mol. Its IUPAC name is disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
• PubChem CID: 170840002
• Molecular Formula: C36H22CrN8Na2O11S+
• Molecular Weight: 872.66 g/mol
• Exact Mass: 872.03
• IUPAC Name: disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3].[Na+].[Na+]
• InChI: InChI=1S/C20H13N3O7S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-10,24-25H,(H,28,29,30);2-9,19,22H,1H3;;;/q;;+3;2*+1/p-4/b22-21+;18-17+
• InChIKey: UIWKBLLMQDUWBV-DJDCDKRXSA-J
• XLogP: 0.24
• TPSA: 299.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.66
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?

The IUPAC name of disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (CID 170840002) is disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3].[Na+].[Na+].

What is the InChIKey of disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?

The InChIKey is UIWKBLLMQDUWBV-DJDCDKRXSA-J. The full InChI is InChI=1S/C20H13N3O7S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-10,24-25H,(H,28,29,30);2-9,19,22H,1H3;;;/q;;+3;2*+1/p-4/b22-21+;18-17+;;;.

What are the key properties of disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?

disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 872.66 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 170840002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).