1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

C33H32N2O2 — CID 101128793

IUPAC1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCC1=[N+](Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)[O-])(c2ccc(C)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H32N2O2/c1-24-14-18-29(19-15-24)31-33(32(36)37,30-20-16-25(2)17-21-30)35(23-28-12-8-5-9-13-28)26(3)34(31)22-27-10-6-4-7-11-27/h4-21,31H,22-23H2,1-3H3
InChIKeyOCMIGRWWEGGOFM-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.14
Rot. Bonds7

About 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 101128793) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
PubChem CID101128793
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Name1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCC1=[N+](Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)[O-])(c2ccc(C)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H32N2O2/c1-24-14-18-29(19-15-24)31-33(32(36)37,30-20-16-25(2)17-21-30)35(23-28-12-8-5-9-13-28)26(3)34(31)22-27-10-6-4-7-11-27/h4-21,31H,22-23H2,1-3H3
InChIKeyOCMIGRWWEGGOFM-UHFFFAOYSA-N
XLogP5.14
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl (4R,5R)-3-benzyl-2,5-diphenyl-4-[4-(trifluoromethyl)phenyl]-4H-imidazole-5-carboxylate
CID 44591606
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 101128793) is 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is CC1=[N+](Cc2ccccc2)C(c2ccc(C)cc2)C(C(=O)[O-])(c2ccc(C)cc2)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is OCMIGRWWEGGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-24-14-18-29(19-15-24)31-33(32(36)37,30-20-16-25(2)17-21-30)35(23-28-12-8-5-9-13-28)26(3)34(31)22-27-10-6-4-7-11-27/h4-21,31H,22-23H2,1-3H3.
What are the key properties of 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 101128793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).