1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium

C19H22N4+2 — CID 3815671

IUPAC1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
SMILESC[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C19H22N4/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23/h3-6,8-11,14-15H,7,12-13H2,1-2H3/q+2
InChIKeyWDJQTURWFRLERK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.34
Rot. Bonds4

About 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium

1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium (PubChem CID 3815671) has the molecular formula C19H22N4+2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
PubChem CID3815671
Molecular FormulaC19H22N4+2
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
SMILESC[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C19H22N4/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23/h3-6,8-11,14-15H,7,12-13H2,1-2H3/q+2
InChIKeyWDJQTURWFRLERK-UHFFFAOYSA-N
XLogP2.34
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium (CID 3815671) is 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium is C[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium?
The InChIKey is WDJQTURWFRLERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23/h3-6,8-11,14-15H,7,12-13H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium?
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium has a molecular weight of 306.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium is sourced from PubChem (CID 3815671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).