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

C33H32N2O3 — CID 50942081

IUPAC1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyMUXUKBMTKTVYCM-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.60
Rot. Bonds7

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

1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942081) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942081
Molecular FormulaC33H32N2O3
Molecular Weight504.63 g/mol
Exact Mass504.24
IUPAC Name1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyMUXUKBMTKTVYCM-UHFFFAOYSA-N
XLogP4.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.60
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
ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762344
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762099
ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762100
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941990
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942075
1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942079
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942269
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942275

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-carboxylate?
The IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 50942081) is 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate 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-carboxylate?
The InChIKey is MUXUKBMTKTVYCM-UHFFFAOYSA-N. 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.
What are the key properties of 1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 50942081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).