2-ethyl-1-methyl-2H-benzimidazol-1-ium

C10H13N2+ — CID 90908036

IUPAC2-ethyl-1-methyl-2H-benzimidazol-1-ium
SMILESCCC1N=c2ccccc2=[N+]1C
InChIInChI=1S/C10H13N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h4-7,10H,3H2,1-2H3/q+1
InChIKeyIBSBRVPWENQRSD-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.18
Rot. Bonds1

About 2-ethyl-1-methyl-2H-benzimidazol-1-ium

2-ethyl-1-methyl-2H-benzimidazol-1-ium (PubChem CID 90908036) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-ethyl-1-methyl-2H-benzimidazol-1-ium.

Molecular Properties

Compound Name2-ethyl-1-methyl-2H-benzimidazol-1-ium
PubChem CID90908036
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name2-ethyl-1-methyl-2H-benzimidazol-1-ium
SMILESCCC1N=c2ccccc2=[N+]1C
InChIInChI=1S/C10H13N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h4-7,10H,3H2,1-2H3/q+1
InChIKeyIBSBRVPWENQRSD-UHFFFAOYSA-N
XLogP0.18
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-2H-benzimidazole
CID 11435022
N,N-dimethyl-1-[(E)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]methanamine
CID 135027828
N,N-dimethyl-1-[(E)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]methanamine
CID 135042691
N,N,2,2-tetramethylbenzimidazol-4-amine
CID 20537751
2,2-Diethylbenzimidazole
CID 20537791
5-methyl-2H-benzimidazole
CID 22891152
2H-benzimidazole;ethane
CID 54297744
1-butyl-3-ethyl-2H-benzimidazole-1,3-diium
CID 57972525
1,2-dimethyl-4-phenyl-2H-imidazol-1-ium;iridium
CID 58454374
2-propan-2-yl-2H-benzimidazole
CID 68035385
2-methyl-2H-benzimidazole
CID 68857632
1,2,2-Trimethylbenzimidazol-1-ium
CID 69529308

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-2H-benzimidazol-1-ium?
The IUPAC name of 2-ethyl-1-methyl-2H-benzimidazol-1-ium (CID 90908036) is 2-ethyl-1-methyl-2H-benzimidazol-1-ium.
What is the SMILES notation for 2-ethyl-1-methyl-2H-benzimidazol-1-ium?
The canonical SMILES for 2-ethyl-1-methyl-2H-benzimidazol-1-ium is CCC1N=c2ccccc2=[N+]1C.
What is the InChIKey of 2-ethyl-1-methyl-2H-benzimidazol-1-ium?
The InChIKey is IBSBRVPWENQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h4-7,10H,3H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-methyl-2H-benzimidazol-1-ium?
2-ethyl-1-methyl-2H-benzimidazol-1-ium has a molecular weight of 161.23 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-2H-benzimidazol-1-ium is sourced from PubChem (CID 90908036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).