3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium

C12H17N2O+ — CID 153134341

IUPAC3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
SMILESCCn1c(C)[n+](C)c2ccc(OC)cc21
InChIInChI=1S/C12H17N2O/c1-5-14-9(2)13(3)11-7-6-10(15-4)8-12(11)14/h6-8H,5H2,1-4H3/q+1
InChIKeyVXJGDNJDRNDUIH-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.80
Rot. Bonds2

About 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium

3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium (PubChem CID 153134341) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium.

Molecular Properties

Compound Name3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
PubChem CID153134341
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
SMILESCCn1c(C)[n+](C)c2ccc(OC)cc21
InChIInChI=1S/C12H17N2O/c1-5-14-9(2)13(3)11-7-6-10(15-4)8-12(11)14/h6-8H,5H2,1-4H3/q+1
InChIKeyVXJGDNJDRNDUIH-UHFFFAOYSA-N
XLogP1.80
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-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-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
CID 155761946
2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride
CID 139581107
3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134560253
N-(3-amino-6-ethylpyrazin-2-yl)-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]formamide
CID 139346380
2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
CID 145421512
1-ethyl-6-methoxybenzimidazol-2-amine
CID 18761807
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
methyl 1-cyclohexyl-3-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 785011
1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium
CID 19763175
1-ethyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82246138
2-ethoxy-6-methoxy-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
CID 101099213

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium?
The IUPAC name of 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium (CID 153134341) is 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium.
What is the SMILES notation for 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium?
The canonical SMILES for 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium is CCn1c(C)[n+](C)c2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium?
The InChIKey is VXJGDNJDRNDUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O/c1-5-14-9(2)13(3)11-7-6-10(15-4)8-12(11)14/h6-8H,5H2,1-4H3/q+1.
What are the key properties of 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium?
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium has a molecular weight of 205.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium is sourced from PubChem (CID 153134341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).