chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron

C42H53CrN10O8S2+ — CID 163360375

IUPACchromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron
SMILESCCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.CCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.NCCCCCCN.[Cr].[H+]
InChIInChI=1S/2C18H18N4O4S.C6H16N2.Cr/c2*1-3-27(25,26)14-9-10-15(16(23)11-14)19-20-17-12(2)21-22(18(17)24)13-7-5-4-6-8-13;7-5-3-1-2-4-6-8;/h2*4-11,21,23H,3H2,1-2H3;1-8H2;/p+1/b2*20-19+;;
InChIKeyJTEZAZSMZXADGX-NAYDCRHMSA-O
MW942.08 g/mol
LogP7.35
Rot. Bonds15

About chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron

chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron (PubChem CID 163360375) has the molecular formula C42H53CrN10O8S2+ and a molecular weight of 942.08 g/mol. Its IUPAC name is chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron.

Molecular Properties

Compound Namechromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron
PubChem CID163360375
Molecular FormulaC42H53CrN10O8S2+
Molecular Weight942.08 g/mol
Exact Mass941.29
IUPAC Namechromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron
SMILESCCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.CCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.NCCCCCCN.[Cr].[H+]
InChIInChI=1S/2C18H18N4O4S.C6H16N2.Cr/c2*1-3-27(25,26)14-9-10-15(16(23)11-14)19-20-17-12(2)21-22(18(17)24)13-7-5-4-6-8-13;7-5-3-1-2-4-6-8;/h2*4-11,21,23H,3H2,1-2H3;1-8H2;/p+1/b2*20-19+;;
InChIKeyJTEZAZSMZXADGX-NAYDCRHMSA-O
XLogP7.35
TPSA285.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.08
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
CID 137216235
CID 137216235
sodium;cobalt;ethyl-[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]sulfonylazanium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfamoylphenolate
CID 170845880
sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 135850889
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate
CID 170845751
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
3-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide;cobalt(2+)
CID 135602174

Frequently Asked Questions

What is the IUPAC name of chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron?
The IUPAC name of chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron (CID 163360375) is chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron.
What is the SMILES notation for chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron?
The canonical SMILES for chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron is CCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.CCS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c1.NCCCCCCN.[Cr].[H+].
What is the InChIKey of chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron?
The InChIKey is JTEZAZSMZXADGX-NAYDCRHMSA-O. The full InChI is InChI=1S/2C18H18N4O4S.C6H16N2.Cr/c2*1-3-27(25,26)14-9-10-15(16(23)11-14)19-20-17-12(2)21-22(18(17)24)13-7-5-4-6-8-13;7-5-3-1-2-4-6-8;/h2*4-11,21,23H,3H2,1-2H3;1-8H2;/p+1/b2*20-19+;;.
What are the key properties of chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron?
chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron has a molecular weight of 942.08 g/mol, XLogP of 7.35, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron is sourced from PubChem (CID 163360375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).