6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate

C33H23CrN8O9S — CID 171041596

IUPAC6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
SMILESCc1nn(-c2ccccc2)c([O-])c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+].[NH-]c1ccc2c(S(=O)(=O)[O-])cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-]
InChIInChI=1S/C17H14N4O3.C16H11N4O6S.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);1-8H,(H3-,17,18,19,21,24,25,26);/q;-1;+3/p-2/b19-18-;;
InChIKeyLUQUIKTZEKAURR-OCAXGFLYSA-L
MW759.66 g/mol
LogP6.08
Rot. Bonds8

About 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate

6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate (PubChem CID 171041596) has the molecular formula C33H23CrN8O9S and a molecular weight of 759.66 g/mol. Its IUPAC name is 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Name6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
PubChem CID171041596
Molecular FormulaC33H23CrN8O9S
Molecular Weight759.66 g/mol
Exact Mass759.07
IUPAC Name6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
SMILESCc1nn(-c2ccccc2)c([O-])c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+].[NH-]c1ccc2c(S(=O)(=O)[O-])cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-]
InChIInChI=1S/C17H14N4O3.C16H11N4O6S.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);1-8H,(H3-,17,18,19,21,24,25,26);/q;-1;+3/p-2/b19-18-;;
InChIKeyLUQUIKTZEKAURR-OCAXGFLYSA-L
XLogP6.08
TPSA277.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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
chromium(3+);hydron;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 154734666
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854051
sodium;7-azanidyl-4-hydroxy-8-[(4-nitro-2-oxidophenyl)diazenyl]-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate;chromium(3+)
CID 165360716
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
CID 170854018
cobalt(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170839867
chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165360802
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate
CID 165362646
2,4-bis(azanidyl)-5-[(2-hydroxy-5-nitrophenyl)diazenyl]benzenesulfonate;chromium(3+);hydron;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 171041564
chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 171041488
trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840456

Frequently Asked Questions

What is the IUPAC name of 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate (CID 171041596) is 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate is Cc1nn(-c2ccccc2)c([O-])c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+].[NH-]c1ccc2c(S(=O)(=O)[O-])cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].
What is the InChIKey of 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The InChIKey is LUQUIKTZEKAURR-OCAXGFLYSA-L. The full InChI is InChI=1S/C17H14N4O3.C16H11N4O6S.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);1-8H,(H3-,17,18,19,21,24,25,26);/q;-1;+3/p-2/b19-18-;;.
What are the key properties of 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate?
6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate has a molecular weight of 759.66 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 171041596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).