sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate

C30H21CrN8NaO11S — CID 170846418

About sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate

sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate (PubChem CID 170846418) has the molecular formula C30H21CrN8NaO11S and a molecular weight of 776.60 g/mol. Its IUPAC name is sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate.

Molecular Properties

• Compound Name: sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate
• PubChem CID: 170846418
• Molecular Formula: C30H21CrN8NaO11S
• Molecular Weight: 776.60 g/mol
• Exact Mass: 776.04
• IUPAC Name: sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate
• SMILES: CC1=[N+]=NC([O-])=C1NNc1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c2c1.[Cr].[Na+]
• InChI: InChI=1S/C20H13N3O7S.C10H8N5O4.Cr.Na/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;1-5-9(10(17)14-11-5)13-12-7-4-6(15(18)19)2-3-8(7)16;;/h1-10,24-25H,(H,28,29,30);2-4H,1H3,(H2-,11,12,13,14,16,17);;/q;-1;;+1/b22-21+
• InChIKey: MOCQJMGAIFDGOV-ZRUFZDNISA-N
• XLogP: 1.23
• TPSA: 302.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.60
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate?

The IUPAC name of sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate (CID 170846418) is sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate.

What is the SMILES notation for sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate?

The canonical SMILES for sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate is CC1=[N+]=NC([O-])=C1NNc1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c2c1.[Cr].[Na+].

What is the InChIKey of sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate?

The InChIKey is MOCQJMGAIFDGOV-ZRUFZDNISA-N. The full InChI is InChI=1S/C20H13N3O7S.C10H8N5O4.Cr.Na/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;1-5-9(10(17)14-11-5)13-12-7-4-6(15(18)19)2-3-8(7)16;;/h1-10,24-25H,(H,28,29,30);2-4H,1H3,(H2-,11,12,13,14,16,17);;/q;-1;;+1/b22-21+;;;.

What are the key properties of sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate?

sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate has a molecular weight of 776.60 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate is sourced from PubChem (CID 170846418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).