1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate

C31H46N2O5S — CID 12922330

IUPAC1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
SMILESCCCCCCCCCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C30H43N2O.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-20-25-33-30-28(26-21-16-14-17-22-26)31(2)32(3)29(30)27-23-18-15-19-24-27;1-5-6(2,3)4/h14-19,21-24H,4-13,20,25H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJFIDWFPUAIXAMM-UHFFFAOYSA-M
MW558.79 g/mol
LogP6.97
Rot. Bonds16

About 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate

1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate (PubChem CID 12922330) has the molecular formula C31H46N2O5S and a molecular weight of 558.79 g/mol. Its IUPAC name is 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate.

Molecular Properties

Compound Name1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
PubChem CID12922330
Molecular FormulaC31H46N2O5S
Molecular Weight558.79 g/mol
Exact Mass558.31
IUPAC Name1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
SMILESCCCCCCCCCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C30H43N2O.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-20-25-33-30-28(26-21-16-14-17-22-26)31(2)32(3)29(30)27-23-18-15-19-24-27;1-5-6(2,3)4/h14-19,21-24H,4-13,20,25H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJFIDWFPUAIXAMM-UHFFFAOYSA-M
XLogP6.97
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
CID 12922334
4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 57077242
4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
CID 12922422
9,10-dioctoxyanthracene
CID 21304201
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
azanium;nonyl sulfate;phenol
CID 18950369
4-ethyl-5-hexoxy-6-phenyltriazine
CID 67125281
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-octadecoxy-2-phenylbenzene
CID 70983974
5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole
CID 71388766
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate?
The IUPAC name of 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate (CID 12922330) is 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate.
What is the SMILES notation for 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate?
The canonical SMILES for 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate is CCCCCCCCCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.COS(=O)(=O)[O-].
What is the InChIKey of 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate?
The InChIKey is JFIDWFPUAIXAMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H43N2O.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-20-25-33-30-28(26-21-16-14-17-22-26)31(2)32(3)29(30)27-23-18-15-19-24-27;1-5-6(2,3)4/h14-19,21-24H,4-13,20,25H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate?
1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate has a molecular weight of 558.79 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate is sourced from PubChem (CID 12922330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).