1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one

C20H23N2O+ — CID 4673558

IUPAC1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C20H23N2O/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16/h5-11,13-14H,3-4,12,15H2,1-2H3/q+1
InChIKeyUJJWECSKCQKAOW-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.89
Rot. Bonds6

About 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one

1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one (PubChem CID 4673558) has the molecular formula C20H23N2O+ and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one.

Molecular Properties

Compound Name1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
PubChem CID4673558
Molecular FormulaC20H23N2O+
Molecular Weight307.42 g/mol
Exact Mass307.18
IUPAC Name1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C20H23N2O/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16/h5-11,13-14H,3-4,12,15H2,1-2H3/q+1
InChIKeyUJJWECSKCQKAOW-UHFFFAOYSA-N
XLogP3.89
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.89
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

1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
CID 159000584
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1,1'-biphenyl;heptadecan-9-one
CID 19613965
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
CID 159207063
1-(2-benzoyl-6-methoxybenzimidazol-1-yl)hexan-2-one
CID 142985780
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 159217590
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
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 157252972
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide
CID 159885659

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The IUPAC name of 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one (CID 4673558) is 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one.
What is the SMILES notation for 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The canonical SMILES for 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one is CCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21.
What is the InChIKey of 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The InChIKey is UJJWECSKCQKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16/h5-11,13-14H,3-4,12,15H2,1-2H3/q+1.
What are the key properties of 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one has a molecular weight of 307.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one is sourced from PubChem (CID 4673558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).