3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate

C37H32N2O4 — CID 135002753

IUPAC3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCOc1ccc(N2C(c3ccccc3)=[N+](Cc3ccccc3)C(c3ccccc3)C2(C(=O)[O-])c2ccccc2)cc1OC
InChIInChI=1S/C37H32N2O4/c1-42-32-24-23-31(25-33(32)43-2)39-35(29-19-11-5-12-20-29)38(26-27-15-7-3-8-16-27)34(28-17-9-4-10-18-28)37(39,36(40)41)30-21-13-6-14-22-30/h3-25,34H,26H2,1-2H3
InChIKeyYSMWZBCCYXREDU-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.57
Rot. Bonds9

About 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate

3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 135002753) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID135002753
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Name3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCOc1ccc(N2C(c3ccccc3)=[N+](Cc3ccccc3)C(c3ccccc3)C2(C(=O)[O-])c2ccccc2)cc1OC
InChIInChI=1S/C37H32N2O4/c1-42-32-24-23-31(25-33(32)43-2)39-35(29-19-11-5-12-20-29)38(26-27-15-7-3-8-16-27)34(28-17-9-4-10-18-28)37(39,36(40)41)30-21-13-6-14-22-30/h3-25,34H,26H2,1-2H3
InChIKeyYSMWZBCCYXREDU-UHFFFAOYSA-N
XLogP5.57
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942275
ethyl (4S)-3-benzyl-7-methoxy-2,4-diphenylquinazoline-4-carboxylate
CID 168331733
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942164
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942165
1,3-bis[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 101959860
3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 135002754
ethyl 3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 165413378
Methyl 4-[1-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-YL]benzoate
CID 168034334
Ethyl (4S,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 168434349

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (CID 135002753) is 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate is COc1ccc(N2C(c3ccccc3)=[N+](Cc3ccccc3)C(c3ccccc3)C2(C(=O)[O-])c2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is YSMWZBCCYXREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-42-32-24-23-31(25-33(32)43-2)39-35(29-19-11-5-12-20-29)38(26-27-15-7-3-8-16-27)34(28-17-9-4-10-18-28)37(39,36(40)41)30-21-13-6-14-22-30/h3-25,34H,26H2,1-2H3.
What are the key properties of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?
3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 135002753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).