1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate

C20H31F3N2O4S — CID 153338188

IUPAC1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
SMILESCCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C19H28F3N2.CH4O4S/c1-3-4-5-6-7-8-9-12-15-24-17-14-11-10-13-16(17)23(2)18(24)19(20,21)22;1-5-6(2,3)4/h10-11,13-14H,3-9,12,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIXRFVBKVYMOXKH-UHFFFAOYSA-M
MW452.54 g/mol
LogP4.72
Rot. Bonds10

About 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate (PubChem CID 153338188) has the molecular formula C20H31F3N2O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
PubChem CID153338188
Molecular FormulaC20H31F3N2O4S
Molecular Weight452.54 g/mol
Exact Mass452.20
IUPAC Name1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
SMILESCCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C19H28F3N2.CH4O4S/c1-3-4-5-6-7-8-9-12-15-24-17-14-11-10-13-16(17)23(2)18(24)19(20,21)22;1-5-6(2,3)4/h10-11,13-14H,3-9,12,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIXRFVBKVYMOXKH-UHFFFAOYSA-M
XLogP4.72
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 130215055
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole
CID 158095781
1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 158268019
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 2835803

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate?
The IUPAC name of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate (CID 153338188) is 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate?
The canonical SMILES for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate is CCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)[O-].
What is the InChIKey of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate?
The InChIKey is IXRFVBKVYMOXKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28F3N2.CH4O4S/c1-3-4-5-6-7-8-9-12-15-24-17-14-11-10-13-16(17)23(2)18(24)19(20,21)22;1-5-6(2,3)4/h10-11,13-14H,3-9,12,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate?
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate has a molecular weight of 452.54 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 153338188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).