1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

C26H26N2O2 — CID 101128795

IUPAC1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCc1ccc(C2[N+](C)=C(c3ccccc3)N(C)C2(C(=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-18-10-14-20(15-11-18)23-26(25(29)30,22-16-12-19(2)13-17-22)28(4)24(27(23)3)21-8-6-5-7-9-21/h5-17,23H,1-4H3
InChIKeyPFRVMPNULCIJTO-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.02
Rot. Bonds4

About 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 101128795) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID101128795
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCc1ccc(C2[N+](C)=C(c3ccccc3)N(C)C2(C(=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-18-10-14-20(15-11-18)23-26(25(29)30,22-16-12-19(2)13-17-22)28(4)24(27(23)3)21-8-6-5-7-9-21/h5-17,23H,1-4H3
InChIKeyPFRVMPNULCIJTO-UHFFFAOYSA-N
XLogP3.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl (4R,5R)-3-benzyl-2,5-diphenyl-4-[4-(trifluoromethyl)phenyl]-4H-imidazole-5-carboxylate
CID 44591606
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 101128795) is 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is Cc1ccc(C2[N+](C)=C(c3ccccc3)N(C)C2(C(=O)[O-])c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is PFRVMPNULCIJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18-10-14-20(15-11-18)23-26(25(29)30,22-16-12-19(2)13-17-22)28(4)24(27(23)3)21-8-6-5-7-9-21/h5-17,23H,1-4H3.
What are the key properties of 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 101128795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).