1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate

C37H31BrN2O3 — CID 50941992

IUPAC1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate
SMILESCOc1ccc(C2=[N+](Cc3ccccc3)C(C(=O)[O-])(c3ccc(C)cc3)C(c3ccc(Br)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C37H31BrN2O3/c1-26-13-19-30(20-14-26)37(36(41)42)34(28-15-21-31(38)22-16-28)40(32-11-7-4-8-12-32)35(29-17-23-33(43-2)24-18-29)39(37)25-27-9-5-3-6-10-27/h3-24,34H,25H2,1-2H3
InChIKeyJLVSBFJZRUKOFR-UHFFFAOYSA-N
MW631.57 g/mol
LogP6.63
Rot. Bonds8

About 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate

1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate (PubChem CID 50941992) has the molecular formula C37H31BrN2O3 and a molecular weight of 631.57 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate
PubChem CID50941992
Molecular FormulaC37H31BrN2O3
Molecular Weight631.57 g/mol
Exact Mass630.15
IUPAC Name1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate
SMILESCOc1ccc(C2=[N+](Cc3ccccc3)C(C(=O)[O-])(c3ccc(C)cc3)C(c3ccc(Br)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C37H31BrN2O3/c1-26-13-19-30(20-14-26)37(36(41)42)34(28-15-21-31(38)22-16-28)40(32-11-7-4-8-12-32)35(29-17-23-33(43-2)24-18-29)39(37)25-27-9-5-3-6-10-27/h3-24,34H,25H2,1-2H3
InChIKeyJLVSBFJZRUKOFR-UHFFFAOYSA-N
XLogP6.63
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-ethyl (4R,5R)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762341
rel-Ethyl (4R,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762768
ethyl (4R,5R)-3-benzyl-4-[4-(cyclohexylmethylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762983
ethyl (4S,5S)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 134817228
1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942079
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942275
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 24786904
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 24786905
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941255
1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylic acid
CID 50941993
1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50942080
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942276

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate?
The IUPAC name of 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate (CID 50941992) is 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate.
What is the SMILES notation for 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate?
The canonical SMILES for 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate is COc1ccc(C2=[N+](Cc3ccccc3)C(C(=O)[O-])(c3ccc(C)cc3)C(c3ccc(Br)cc3)N2c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate?
The InChIKey is JLVSBFJZRUKOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BrN2O3/c1-26-13-19-30(20-14-26)37(36(41)42)34(28-15-21-31(38)22-16-28)40(32-11-7-4-8-12-32)35(29-17-23-33(43-2)24-18-29)39(37)25-27-9-5-3-6-10-27/h3-24,34H,25H2,1-2H3.
What are the key properties of 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate?
1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate has a molecular weight of 631.57 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate is sourced from PubChem (CID 50941992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).