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

C30H34N2O4 — CID 101128797

IUPAC1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyKWUKSVIVXVFFLS-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.06
Rot. Bonds10

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

1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 101128797) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID101128797
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyKWUKSVIVXVFFLS-UHFFFAOYSA-N
XLogP3.06
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-carboxylate with MolForge

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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-chlorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 42630201
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 (4R,5R)-3-[(4-bromophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591621
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
benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231640
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

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-carboxylate?
The IUPAC name of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 101128797) is 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate 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-carboxylate?
The InChIKey is KWUKSVIVXVFFLS-UHFFFAOYSA-N. 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.
What are the key properties of 1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 101128797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).