1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone

C17H17N2O+ — CID 3686598

IUPAC1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone
SMILESCC(=O)n1c(Cc2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C17H17N2O/c1-13(20)19-16-11-7-6-10-15(16)18(2)17(19)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyIAWHYHGMIMHJLA-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.72
Rot. Bonds2

About 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone

1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone (PubChem CID 3686598) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone
PubChem CID3686598
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Name1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone
SMILESCC(=O)n1c(Cc2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C17H17N2O/c1-13(20)19-16-11-7-6-10-15(16)18(2)17(19)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyIAWHYHGMIMHJLA-UHFFFAOYSA-N
XLogP2.72
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.72
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-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
1-carbazol-9-ylethanone;ethane
CID 142183368
1-(4-benzylpyridin-1-ium-1-yl)ethanone
CID 5325149
butane-2,3-dione;ethylbenzene
CID 174875574
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
2-benzyl-1-ethyl-3-methylimidazol-3-ium
CID 87806107
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
(2-benzylbenzimidazol-1-yl)-(4-hydroxyphenyl)methanone
CID 23766408

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone?
The IUPAC name of 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone (CID 3686598) is 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone?
The canonical SMILES for 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone is CC(=O)n1c(Cc2ccccc2)[n+](C)c2ccccc21.
What is the InChIKey of 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone?
The InChIKey is IAWHYHGMIMHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O/c1-13(20)19-16-11-7-6-10-15(16)18(2)17(19)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone?
1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone has a molecular weight of 265.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone is sourced from PubChem (CID 3686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).