1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

C33H33N2O3+ — CID 50942082

IUPAC1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C2=[N+](C)C(c3cccc(C)c3)C(C(=O)O)(c3ccc(C)cc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H32N2O3/c1-23-13-17-28(18-14-23)33(32(36)37)30(27-12-8-9-24(2)21-27)34(3)31(26-15-19-29(38-4)20-16-26)35(33)22-25-10-6-5-7-11-25/h5-21,30H,22H2,1-4H3/p+1
InChIKeyMUXUKBMTKTVYCM-UHFFFAOYSA-O
MW505.64 g/mol
LogP5.94
Rot. Bonds7

About 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50942082) has the molecular formula C33H33N2O3+ and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50942082
Molecular FormulaC33H33N2O3+
Molecular Weight505.64 g/mol
Exact Mass505.25
IUPAC Name1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C2=[N+](C)C(c3cccc(C)c3)C(C(=O)O)(c3ccc(C)cc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H32N2O3/c1-23-13-17-28(18-14-23)33(32(36)37)30(27-12-8-9-24(2)21-27)34(3)31(26-15-19-29(38-4)20-16-26)35(33)22-25-10-6-5-7-11-25/h5-21,30H,22H2,1-4H3/p+1
InChIKeyMUXUKBMTKTVYCM-UHFFFAOYSA-O
XLogP5.94
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941791
1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 101128798
2-chloro-1-[5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844508
(3S,5S)-1-benzyl-N-(4-methoxyphenyl)-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996083
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
5-(4-methoxyphenyl)-3-(3-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 11175276
1-[1-(4-methoxyphenyl)cyclopropyl]-3-[(3-methylphenyl)methyl]urea
CID 113215580
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
(2R)-1-benzyl-2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 94072786
(2S)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072929
(3S,5S)-1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996208

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (CID 50942082) is 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is COc1ccc(C2=[N+](C)C(c3cccc(C)c3)C(C(=O)O)(c3ccc(C)cc3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is MUXUKBMTKTVYCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32N2O3/c1-23-13-17-28(18-14-23)33(32(36)37)30(27-12-8-9-24(2)21-27)34(3)31(26-15-19-29(38-4)20-16-26)35(33)22-25-10-6-5-7-11-25/h5-21,30H,22H2,1-4H3/p+1.
What are the key properties of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 505.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50942082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).