1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide

C23H22BrClN2 — CID 11212882

IUPAC1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
SMILESClc1ccccc1C1=[N+](Cc2ccccc2)CCN1Cc1ccccc1.[Br-]
InChIInChI=1S/C23H22ClN2.BrH/c24-22-14-8-7-13-21(22)23-25(17-19-9-3-1-4-10-19)15-16-26(23)18-20-11-5-2-6-12-20;/h1-14H,15-18H2;1H/q+1;/p-1
InChIKeyBEHIAMSBZSXKCK-UHFFFAOYSA-M
MW441.80 g/mol
LogP1.82
Rot. Bonds5

About 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide

1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide (PubChem CID 11212882) has the molecular formula C23H22BrClN2 and a molecular weight of 441.80 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
PubChem CID11212882
Molecular FormulaC23H22BrClN2
Molecular Weight441.80 g/mol
Exact Mass440.07
IUPAC Name1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
SMILESClc1ccccc1C1=[N+](Cc2ccccc2)CCN1Cc1ccccc1.[Br-]
InChIInChI=1S/C23H22ClN2.BrH/c24-22-14-8-7-13-21(22)23-25(17-19-9-3-1-4-10-19)15-16-26(23)18-20-11-5-2-6-12-20;/h1-14H,15-18H2;1H/q+1;/p-1
InChIKeyBEHIAMSBZSXKCK-UHFFFAOYSA-M
XLogP1.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
CID 54607307
1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium
CID 11307530
1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium
CID 11317560
1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 11317559
1-benzyl-5-(2-chlorophenyl)triazole
CID 102338110
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzylazepane
CID 10954328
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
2-benzyl-5-(2-chlorophenyl)tetrazole
CID 4809386
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
1-benzyl-4-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]piperazine
CID 17428992
9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
CID 86289920

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide?
The IUPAC name of 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide (CID 11212882) is 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide is Clc1ccccc1C1=[N+](Cc2ccccc2)CCN1Cc1ccccc1.[Br-].
What is the InChIKey of 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide?
The InChIKey is BEHIAMSBZSXKCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClN2.BrH/c24-22-14-8-7-13-21(22)23-25(17-19-9-3-1-4-10-19)15-16-26(23)18-20-11-5-2-6-12-20;/h1-14H,15-18H2;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide?
1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide has a molecular weight of 441.80 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 11212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).