1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium

C16H25N2+ — CID 155764044

IUPAC1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
SMILESCCCCC(C)(C)c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C16H25N2/c1-6-7-12-16(2,3)15-17(4)13-10-8-9-11-14(13)18(15)5/h8-11H,6-7,12H2,1-5H3/q+1
InChIKeyQBDVMJMOBGYCQF-UHFFFAOYSA-N
MW245.39 g/mol
LogP3.47
Rot. Bonds4

About 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium

1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium (PubChem CID 155764044) has the molecular formula C16H25N2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
PubChem CID155764044
Molecular FormulaC16H25N2+
Molecular Weight245.39 g/mol
Exact Mass245.20
IUPAC Name1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
SMILESCCCCC(C)(C)c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C16H25N2/c1-6-7-12-16(2,3)15-17(4)13-10-8-9-11-14(13)18(15)5/h8-11H,6-7,12H2,1-5H3/q+1
InChIKeyQBDVMJMOBGYCQF-UHFFFAOYSA-N
XLogP3.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
2-(2-methylhexan-2-yl)-1-oxidopyridin-1-ium
CID 173315602
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764
2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate
CID 11603923

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium (CID 155764044) is 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium is CCCCC(C)(C)c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium?
The InChIKey is QBDVMJMOBGYCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2/c1-6-7-12-16(2,3)15-17(4)13-10-8-9-11-14(13)18(15)5/h8-11H,6-7,12H2,1-5H3/q+1.
What are the key properties of 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium?
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium has a molecular weight of 245.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium is sourced from PubChem (CID 155764044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).