4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride

C18H19ClN2 — CID 161123999

IUPAC4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride
SMILESCc1[nH]c(Cc2ccccc2)c(Cc2ccccc2)[nH+]1.[Cl-]
InChIInChI=1S/C18H18N2.ClH/c1-14-19-17(12-15-8-4-2-5-9-15)18(20-14)13-16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3,(H,19,20);1H
InChIKeyULHVZLYXSOUAFG-UHFFFAOYSA-N
MW298.82 g/mol
LogP0.32
Rot. Bonds4

About 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride

4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride (PubChem CID 161123999) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride
PubChem CID161123999
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride
SMILESCc1[nH]c(Cc2ccccc2)c(Cc2ccccc2)[nH+]1.[Cl-]
InChIInChI=1S/C18H18N2.ClH/c1-14-19-17(12-15-8-4-2-5-9-15)18(20-14)13-16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3,(H,19,20);1H
InChIKeyULHVZLYXSOUAFG-UHFFFAOYSA-N
XLogP0.32
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride?
The IUPAC name of 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride (CID 161123999) is 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride is Cc1[nH]c(Cc2ccccc2)c(Cc2ccccc2)[nH+]1.[Cl-].
What is the InChIKey of 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride?
The InChIKey is ULHVZLYXSOUAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2.ClH/c1-14-19-17(12-15-8-4-2-5-9-15)18(20-14)13-16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3,(H,19,20);1H.
What are the key properties of 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride?
4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride has a molecular weight of 298.82 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibenzyl-2-methyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 161123999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).