4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate

C25H32N2O5S — CID 12922334

IUPAC4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(OCC2CCCCC2)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C24H29N2O.CH4O4S/c1-25-22(20-14-8-4-9-15-20)24(27-18-19-12-6-3-7-13-19)23(26(25)2)21-16-10-5-11-17-21;1-5-6(2,3)4/h4-5,8-11,14-17,19H,3,6-7,12-13,18H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDBHCLHKOQBGCHB-UHFFFAOYSA-M
MW472.61 g/mol
LogP4.24
Rot. Bonds6

About 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate

4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate (PubChem CID 12922334) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
PubChem CID12922334
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(OCC2CCCCC2)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C24H29N2O.CH4O4S/c1-25-22(20-14-8-4-9-15-20)24(27-18-19-12-6-3-7-13-19)23(26(25)2)21-16-10-5-11-17-21;1-5-6(2,3)4/h4-5,8-11,14-17,19H,3,6-7,12-13,18H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDBHCLHKOQBGCHB-UHFFFAOYSA-M
XLogP4.24
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate?
The IUPAC name of 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate (CID 12922334) is 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate.
What is the SMILES notation for 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate?
The canonical SMILES for 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate is COS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(OCC2CCCCC2)c(-c2ccccc2)[n+]1C.
What is the InChIKey of 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate?
The InChIKey is DBHCLHKOQBGCHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N2O.CH4O4S/c1-25-22(20-14-8-4-9-15-20)24(27-18-19-12-6-3-7-13-19)23(26(25)2)21-16-10-5-11-17-21;1-5-6(2,3)4/h4-5,8-11,14-17,19H,3,6-7,12-13,18H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate?
4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate has a molecular weight of 472.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate is sourced from PubChem (CID 12922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).