1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium

C16H16BrN2+ — CID 102220583

IUPAC1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
SMILESCCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C16H16BrN2/c1-2-18-12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(17)10-8-13/h3-10,12H,2,11H2,1H3/q+1
InChIKeyXOYJZFWVPJHGIW-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.76
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium

1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium (PubChem CID 102220583) has the molecular formula C16H16BrN2+ and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
PubChem CID102220583
Molecular FormulaC16H16BrN2+
Molecular Weight316.22 g/mol
Exact Mass315.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
SMILESCCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C16H16BrN2/c1-2-18-12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(17)10-8-13/h3-10,12H,2,11H2,1H3/q+1
InChIKeyXOYJZFWVPJHGIW-UHFFFAOYSA-N
XLogP3.76
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-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-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962
1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium (CID 102220583) is 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium is CCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium?
The InChIKey is XOYJZFWVPJHGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN2/c1-2-18-12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(17)10-8-13/h3-10,12H,2,11H2,1H3/q+1.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium?
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium has a molecular weight of 316.22 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium is sourced from PubChem (CID 102220583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).