disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide

C16H10ClCrN4Na2O9S2-3 — CID 22913

IUPACdisodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide
SMILESCc1nn(-c2cccc(S(=O)(=O)[O-])c2)c([O-])c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].[Cr].[Na+].[Na+].[OH-]
InChIInChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2/q;;2*+1;/p-5/b19-18+;;;;
InChIKeyAAKJXBYQACYFJH-UJWNJGKXSA-I
MW599.84 g/mol
LogP-4.97
Rot. Bonds5

About disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide

disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide (PubChem CID 22913) has the molecular formula C16H10ClCrN4Na2O9S2-3 and a molecular weight of 599.84 g/mol. Its IUPAC name is disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide.

Molecular Properties

Compound Namedisodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide
PubChem CID22913
Molecular FormulaC16H10ClCrN4Na2O9S2-3
Molecular Weight599.84 g/mol
Exact Mass598.88
IUPAC Namedisodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide
SMILESCc1nn(-c2cccc(S(=O)(=O)[O-])c2)c([O-])c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].[Cr].[Na+].[Na+].[OH-]
InChIInChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2/q;;2*+1;/p-5/b19-18+;;;;
InChIKeyAAKJXBYQACYFJH-UJWNJGKXSA-I
XLogP-4.97
TPSA233.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 5-4.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide?
The IUPAC name of disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide (CID 22913) is disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide.
What is the SMILES notation for disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide?
The canonical SMILES for disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide is Cc1nn(-c2cccc(S(=O)(=O)[O-])c2)c([O-])c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].[Cr].[Na+].[Na+].[OH-].
What is the InChIKey of disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide?
The InChIKey is AAKJXBYQACYFJH-UJWNJGKXSA-I. The full InChI is InChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2/q;;2*+1;/p-5/b19-18+;;;;.
What are the key properties of disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide?
disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide has a molecular weight of 599.84 g/mol, XLogP of -4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide is sourced from PubChem (CID 22913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).