2-benzyl-3-ethyl-1H-benzimidazol-3-ium

C16H17N2+ — CID 5212217

IUPAC2-benzyl-3-ethyl-1H-benzimidazol-3-ium
SMILESCC[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1
InChIKeyPWJYGSIIEUGRFW-UHFFFAOYSA-O
MW237.33 g/mol
LogP3.07
Rot. Bonds3

About 2-benzyl-3-ethyl-1H-benzimidazol-3-ium

2-benzyl-3-ethyl-1H-benzimidazol-3-ium (PubChem CID 5212217) has the molecular formula C16H17N2+ and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-benzyl-3-ethyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-3-ethyl-1H-benzimidazol-3-ium
PubChem CID5212217
Molecular FormulaC16H17N2+
Molecular Weight237.33 g/mol
Exact Mass237.14
IUPAC Name2-benzyl-3-ethyl-1H-benzimidazol-3-ium
SMILESCC[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1
InChIKeyPWJYGSIIEUGRFW-UHFFFAOYSA-O
XLogP3.07
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-ethyl-1H-benzimidazol-3-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

2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
CID 3288666
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
CID 3714979
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-ethyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-benzyl-3-ethyl-1H-benzimidazol-3-ium (CID 5212217) is 2-benzyl-3-ethyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-benzyl-3-ethyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-benzyl-3-ethyl-1H-benzimidazol-3-ium is CC[n+]1c(Cc2ccccc2)[nH]c2ccccc21.
What is the InChIKey of 2-benzyl-3-ethyl-1H-benzimidazol-3-ium?
The InChIKey is PWJYGSIIEUGRFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1.
What are the key properties of 2-benzyl-3-ethyl-1H-benzimidazol-3-ium?
2-benzyl-3-ethyl-1H-benzimidazol-3-ium has a molecular weight of 237.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-ethyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 5212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).