5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole

C21H22N5+ — CID 158905192

IUPAC5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1ccc2c(c1C)n(-c1n(C)cc[n+]1C)c1nc3c(C)cccc3n21
InChIInChI=1S/C21H22N5/c1-13-9-10-17-19(15(13)3)26(21-23(4)11-12-24(21)5)20-22-18-14(2)7-6-8-16(18)25(17)20/h6-12H,1-5H3/q+1
InChIKeyHYXFSODFQPZZNZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.52
Rot. Bonds1

About 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole

5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 158905192) has the molecular formula C21H22N5+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole
PubChem CID158905192
Molecular FormulaC21H22N5+
Molecular Weight344.44 g/mol
Exact Mass344.19
IUPAC Name5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1ccc2c(c1C)n(-c1n(C)cc[n+]1C)c1nc3c(C)cccc3n21
InChIInChI=1S/C21H22N5/c1-13-9-10-17-19(15(13)3)26(21-23(4)11-12-24(21)5)20-22-18-14(2)7-6-8-16(18)25(17)20/h6-12H,1-5H3/q+1
InChIKeyHYXFSODFQPZZNZ-UHFFFAOYSA-N
XLogP3.52
TPSA31.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole 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 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole (CID 158905192) is 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole is Cc1ccc2c(c1C)n(-c1n(C)cc[n+]1C)c1nc3c(C)cccc3n21.
What is the InChIKey of 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is HYXFSODFQPZZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5/c1-13-9-10-17-19(15(13)3)26(21-23(4)11-12-24(21)5)20-22-18-14(2)7-6-8-16(18)25(17)20/h6-12H,1-5H3/q+1.
What are the key properties of 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole?
5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 344.44 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylimidazol-1-ium-2-yl)-3,4,7-trimethylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 158905192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).