1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

C30H35N2O4+ — CID 101128798

IUPAC1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOCCN1C(c2ccccc2)=[N+](CCOC)C(c2ccc(C)cc2)C1(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C30H34N2O4/c1-22-10-14-24(15-11-22)27-30(29(33)34,26-16-12-23(2)13-17-26)32(19-21-36-4)28(31(27)18-20-35-3)25-8-6-5-7-9-25/h5-17,27H,18-21H2,1-4H3/p+1
InChIKeyKWUKSVIVXVFFLS-UHFFFAOYSA-O
MW487.62 g/mol
LogP4.39
Rot. Bonds10

About 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 101128798) has the molecular formula C30H35N2O4+ and a molecular weight of 487.62 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID101128798
Molecular FormulaC30H35N2O4+
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOCCN1C(c2ccccc2)=[N+](CCOC)C(c2ccc(C)cc2)C1(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C30H34N2O4/c1-22-10-14-24(15-11-22)27-30(29(33)34,26-16-12-23(2)13-17-26)32(19-21-36-4)28(31(27)18-20-35-3)25-8-6-5-7-9-25/h5-17,27H,18-21H2,1-4H3/p+1
InChIKeyKWUKSVIVXVFFLS-UHFFFAOYSA-O
XLogP4.39
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 101128798) is 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is COCCN1C(c2ccccc2)=[N+](CCOC)C(c2ccc(C)cc2)C1(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is KWUKSVIVXVFFLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N2O4/c1-22-10-14-24(15-11-22)27-30(29(33)34,26-16-12-23(2)13-17-26)32(19-21-36-4)28(31(27)18-20-35-3)25-8-6-5-7-9-25/h5-17,27H,18-21H2,1-4H3/p+1.
What are the key properties of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 101128798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).