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

C34H36BrN4+ — CID 54607307

IUPAC1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
SMILES[Br-].c1ccc(CN2CC[N+](Cc3ccccc3)=C2C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C34H36N4.BrH/c1-5-13-29(14-6-1)25-35-21-22-36(26-30-15-7-2-8-16-30)33(35)34-37(27-31-17-9-3-10-18-31)23-24-38(34)28-32-19-11-4-12-20-32;/h1-20H,21-28H2;1H/q+2;/p-1
InChIKeyBJWYAKAFLNMYPF-UHFFFAOYSA-M
MW580.59 g/mol
LogP2.24
Rot. Bonds9

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

1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide (PubChem CID 54607307) has the molecular formula C34H36BrN4+ and a molecular weight of 580.59 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
PubChem CID54607307
Molecular FormulaC34H36BrN4+
Molecular Weight580.59 g/mol
Exact Mass579.21
IUPAC Name1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
SMILES[Br-].c1ccc(CN2CC[N+](Cc3ccccc3)=C2C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C34H36N4.BrH/c1-5-13-29(14-6-1)25-35-21-22-36(26-30-15-7-2-8-16-30)33(35)34-37(27-31-17-9-3-10-18-31)23-24-38(34)28-32-19-11-4-12-20-32;/h1-20H,21-28H2;1H/q+2;/p-1
InChIKeyBJWYAKAFLNMYPF-UHFFFAOYSA-M
XLogP2.24
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
CID 11212882
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
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
CID 88833226
1-benzyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 165353214
1-benzyl-2-(2-phenylethyl)-4,5-dihydroimidazole
CID 86006012
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
CID 22044317
1-benzyl-3-(methylamino)imidazolidin-2-one
CID 58645320
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide?
The IUPAC name of 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide (CID 54607307) is 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide is [Br-].c1ccc(CN2CC[N+](Cc3ccccc3)=C2C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide?
The InChIKey is BJWYAKAFLNMYPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N4.BrH/c1-5-13-29(14-6-1)25-35-21-22-36(26-30-15-7-2-8-16-30)33(35)34-37(27-31-17-9-3-10-18-31)23-24-38(34)28-32-19-11-4-12-20-32;/h1-20H,21-28H2;1H/q+2;/p-1.
What are the key properties of 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide?
1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide has a molecular weight of 580.59 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 54607307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).