2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole

C20H26N3+ — CID 91484782

IUPAC2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole
SMILESCCc1c(C)c(C)c(CC)[n+](C)c1-c1nc2ccccc2n1C
InChIInChI=1S/C20H26N3/c1-7-15-13(3)14(4)17(8-2)22(5)19(15)20-21-16-11-9-10-12-18(16)23(20)6/h9-12H,7-8H2,1-6H3/q+1
InChIKeyYOTSXIAQPOFAFP-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.81
Rot. Bonds3

About 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole

2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole (PubChem CID 91484782) has the molecular formula C20H26N3+ and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole
PubChem CID91484782
Molecular FormulaC20H26N3+
Molecular Weight308.45 g/mol
Exact Mass308.21
IUPAC Name2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole
SMILESCCc1c(C)c(C)c(CC)[n+](C)c1-c1nc2ccccc2n1C
InChIInChI=1S/C20H26N3/c1-7-15-13(3)14(4)17(8-2)22(5)19(15)20-21-16-11-9-10-12-18(16)23(20)6/h9-12H,7-8H2,1-6H3/q+1
InChIKeyYOTSXIAQPOFAFP-UHFFFAOYSA-N
XLogP3.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole
CID 71344812
2-(2,6-dibromophenyl)-1-methylbenzimidazole
CID 130205790
N-butyl-N,1-dimethylbenzimidazol-2-amine
CID 71723450
1-methyl-2-thiophen-2-ylbenzimidazole
CID 931177
1-methyl-2-(1-methylimidazol-2-yl)benzimidazole
CID 71348433
2-ethyl-6-(1-methylbenzimidazol-2-yl)pyridine-3-carboxylic acid
CID 116532988
3-[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336692
3,4-dimethyl-5-(1-methylbenzimidazol-2-yl)aniline
CID 63020855
1-methyl-2-(2-methylsulfanylphenyl)benzimidazole
CID 19866681

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole?
The IUPAC name of 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole (CID 91484782) is 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole?
The canonical SMILES for 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole is CCc1c(C)c(C)c(CC)[n+](C)c1-c1nc2ccccc2n1C.
What is the InChIKey of 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole?
The InChIKey is YOTSXIAQPOFAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3/c1-7-15-13(3)14(4)17(8-2)22(5)19(15)20-21-16-11-9-10-12-18(16)23(20)6/h9-12H,7-8H2,1-6H3/q+1.
What are the key properties of 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole?
2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole has a molecular weight of 308.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diethyl-1,4,5-trimethylpyridin-1-ium-2-yl)-1-methylbenzimidazole is sourced from PubChem (CID 91484782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).