bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron

C48H56Cl2CrN13O14S2- — CID 155886751

IUPACbis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron
SMILESC1CCC(NC2CCCCC2)CC1.Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].[Cr].[H+]
InChIInChI=1S/2C18H17ClN6O7S.C12H23N.Cr/c2*1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-4,7-9,20,23,26-27H,5-6H2,1H3;11-13H,1-10H2;/p-1/b2*22-21+;;
InChIKeyLPOHIVZSDULCIW-BACUICQSSA-M
MW1226.09 g/mol
LogP6.94
Rot. Bonds18

About bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron

bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron (PubChem CID 155886751) has the molecular formula C48H56Cl2CrN13O14S2- and a molecular weight of 1226.09 g/mol. Its IUPAC name is bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron.

Molecular Properties

Compound Namebis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron
PubChem CID155886751
Molecular FormulaC48H56Cl2CrN13O14S2-
Molecular Weight1226.09 g/mol
Exact Mass1224.23
IUPAC Namebis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron
SMILESC1CCC(NC2CCCCC2)CC1.Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].[Cr].[H+]
InChIInChI=1S/2C18H17ClN6O7S.C12H23N.Cr/c2*1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-4,7-9,20,23,26-27H,5-6H2,1H3;11-13H,1-10H2;/p-1/b2*22-21+;;
InChIKeyLPOHIVZSDULCIW-BACUICQSSA-M
XLogP6.94
TPSA402.25 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.09
LogP ≤ 56.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron?
The IUPAC name of bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron (CID 155886751) is bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron.
What is the SMILES notation for bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron?
The canonical SMILES for bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron is C1CCC(NC2CCCCC2)CC1.Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].[Cr].[H+].
What is the InChIKey of bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron?
The InChIKey is LPOHIVZSDULCIW-BACUICQSSA-M. The full InChI is InChI=1S/2C18H17ClN6O7S.C12H23N.Cr/c2*1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-4,7-9,20,23,26-27H,5-6H2,1H3;11-13H,1-10H2;/p-1/b2*22-21+;;.
What are the key properties of bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron?
bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron has a molecular weight of 1226.09 g/mol, XLogP of 6.94, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium;N-cyclohexylcyclohexanamine;hydron is sourced from PubChem (CID 155886751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).