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

C37H33N2O4+ — CID 135002754

IUPAC3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyYSMWZBCCYXREDU-UHFFFAOYSA-O
MW569.68 g/mol
LogP6.90
Rot. Bonds9

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

3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 135002754) has the molecular formula C37H33N2O4+ and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID135002754
Molecular FormulaC37H33N2O4+
Molecular Weight569.68 g/mol
Exact Mass569.24
IUPAC Name3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyYSMWZBCCYXREDU-UHFFFAOYSA-O
XLogP6.90
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762769
3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 135002753
5-benzyl-3,4-bis(4-methoxyphenyl)-4H-imidazole-5-carboxylic acid
CID 60100936
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941256
1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylic acid
CID 50941993
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
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942276
1,3-bis[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 101959861

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 135002754) is 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid 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-carboxylic acid?
The InChIKey is YSMWZBCCYXREDU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid?
3-benzyl-1-(3,4-dimethoxyphenyl)-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 569.68 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 135002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).