2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium

C16H17N2O+ — CID 755174

IUPAC2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
SMILESCOc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H17N2O/c1-17-14-6-4-5-7-15(14)18(2)16(17)12-8-10-13(19-3)11-9-12/h4-11H,1-3H3/q+1
InChIKeyHBTLZTOOBXSQQV-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.68
Rot. Bonds2

About 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium

2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium (PubChem CID 755174) has the molecular formula C16H17N2O+ and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
PubChem CID755174
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC Name2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
SMILESCOc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H17N2O/c1-17-14-6-4-5-7-15(14)18(2)16(17)12-8-10-13(19-3)11-9-12/h4-11H,1-3H3/q+1
InChIKeyHBTLZTOOBXSQQV-UHFFFAOYSA-N
XLogP2.68
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.68
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-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-methoxyphenyl)methanol
CID 102446246
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
CID 164517982
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline
CID 140963280
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
CID 3113694
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
5-iodo-6-(4-methoxyphenyl)-11-methylbenzo[a]carbazole
CID 56931368
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium (CID 755174) is 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium is COc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium?
The InChIKey is HBTLZTOOBXSQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O/c1-17-14-6-4-5-7-15(14)18(2)16(17)12-8-10-13(19-3)11-9-12/h4-11H,1-3H3/q+1.
What are the key properties of 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium?
2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 253.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 755174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).