chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate

C20H12CrN3O8S — CID 170853738

IUPACchromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
SMILESO.O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3]
InChIInChI=1S/C20H13N3O7S.Cr.H2O/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;;/h1-10,24-25H,(H,28,29,30);;1H2/q;+3;/p-3/b22-21+;;
InChIKeyOZERAQPZLAPVPE-ZPZFBZIMSA-K
MW506.39 g/mol
LogP2.54
Rot. Bonds4

About chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate

chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate (PubChem CID 170853738) has the molecular formula C20H12CrN3O8S and a molecular weight of 506.39 g/mol. Its IUPAC name is chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate.

Molecular Properties

Compound Namechromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
PubChem CID170853738
Molecular FormulaC20H12CrN3O8S
Molecular Weight506.39 g/mol
Exact Mass505.98
IUPAC Namechromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
SMILESO.O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3]
InChIInChI=1S/C20H13N3O7S.Cr.H2O/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;;/h1-10,24-25H,(H,28,29,30);;1H2/q;+3;/p-3/b22-21+;;
InChIKeyOZERAQPZLAPVPE-ZPZFBZIMSA-K
XLogP2.54
TPSA202.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
chromium(3+);hydron;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydroxide
CID 165360776
chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170845785
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
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
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
sodium;chromium(3+);1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate;1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 86290247
cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170854146
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
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125

Frequently Asked Questions

What is the IUPAC name of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate?
The IUPAC name of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate (CID 170853738) is chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate.
What is the SMILES notation for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate?
The canonical SMILES for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate is O.O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3].
What is the InChIKey of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate?
The InChIKey is OZERAQPZLAPVPE-ZPZFBZIMSA-K. The full InChI is InChI=1S/C20H13N3O7S.Cr.H2O/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;;/h1-10,24-25H,(H,28,29,30);;1H2/q;+3;/p-3/b22-21+;;.
What are the key properties of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate?
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate has a molecular weight of 506.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate is sourced from PubChem (CID 170853738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).