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

C19H28F3N2+ — CID 153338189

IUPAC1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
SMILESCCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21
InChIInChI=1S/C19H28F3N2/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/h10-11,13-14H,3-9,12,15H2,1-2H3/q+1
InChIKeyLKGAMCNSOPKZGA-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.63
Rot. Bonds9

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

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium (PubChem CID 153338189) has the molecular formula C19H28F3N2+ and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
PubChem CID153338189
Molecular FormulaC19H28F3N2+
Molecular Weight341.44 g/mol
Exact Mass341.22
IUPAC Name1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
SMILESCCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21
InChIInChI=1S/C19H28F3N2/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/h10-11,13-14H,3-9,12,15H2,1-2H3/q+1
InChIKeyLKGAMCNSOPKZGA-UHFFFAOYSA-N
XLogP5.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 130215055
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
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
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium?
The IUPAC name of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium (CID 153338189) is 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium.
What is the SMILES notation for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium?
The canonical SMILES for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium is CCCCCCCCCCn1c(C(F)(F)F)[n+](C)c2ccccc21.
What is the InChIKey of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium?
The InChIKey is LKGAMCNSOPKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N2/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/h10-11,13-14H,3-9,12,15H2,1-2H3/q+1.
What are the key properties of 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium?
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium has a molecular weight of 341.44 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium is sourced from PubChem (CID 153338189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).