2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole

C20H20ClN4+ — CID 139189238

IUPAC2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole
SMILESCc1cc(C)c(-n2cc[n+](Cn3c(Cl)nc4ccccc43)c2)c(C)c1
InChIInChI=1S/C20H20ClN4/c1-14-10-15(2)19(16(3)11-14)24-9-8-23(12-24)13-25-18-7-5-4-6-17(18)22-20(25)21/h4-12H,13H2,1-3H3/q+1
InChIKeyFPSLBGBNLBBKRH-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.20
Rot. Bonds3

About 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole

2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole (PubChem CID 139189238) has the molecular formula C20H20ClN4+ and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole
PubChem CID139189238
Molecular FormulaC20H20ClN4+
Molecular Weight351.86 g/mol
Exact Mass351.14
IUPAC Name2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole
SMILESCc1cc(C)c(-n2cc[n+](Cn3c(Cl)nc4ccccc43)c2)c(C)c1
InChIInChI=1S/C20H20ClN4/c1-14-10-15(2)19(16(3)11-14)24-9-8-23(12-24)13-25-18-7-5-4-6-17(18)22-20(25)21/h4-12H,13H2,1-3H3/q+1
InChIKeyFPSLBGBNLBBKRH-UHFFFAOYSA-N
XLogP4.20
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole?
The IUPAC name of 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole (CID 139189238) is 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole.
What is the SMILES notation for 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole?
The canonical SMILES for 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole is Cc1cc(C)c(-n2cc[n+](Cn3c(Cl)nc4ccccc43)c2)c(C)c1.
What is the InChIKey of 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole?
The InChIKey is FPSLBGBNLBBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN4/c1-14-10-15(2)19(16(3)11-14)24-9-8-23(12-24)13-25-18-7-5-4-6-17(18)22-20(25)21/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole?
2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole has a molecular weight of 351.86 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]benzimidazole is sourced from PubChem (CID 139189238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).