1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

C28H30N2O4 — CID 50942269

IUPAC1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCOCC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1
InChIInChI=1S/C28H30N2O4/c1-21-9-13-24(14-10-21)28(27(31)32)20-29(17-18-33-2)26(23-11-15-25(34-3)16-12-23)30(28)19-22-7-5-4-6-8-22/h4-16H,17-20H2,1-3H3
InChIKeyNEUKTLJRMAGDEW-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.57
Rot. Bonds9

About 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942269) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942269
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCOCC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1
InChIInChI=1S/C28H30N2O4/c1-21-9-13-24(14-10-21)28(27(31)32)20-29(17-18-33-2)26(23-11-15-25(34-3)16-12-23)30(28)19-22-7-5-4-6-8-22/h4-16H,17-20H2,1-3H3
InChIKeyNEUKTLJRMAGDEW-UHFFFAOYSA-N
XLogP2.57
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.57
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

rac-ethyl (4R,5R)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762341
ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762344
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-(furan-2-ylmethyl)-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591643
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762099
ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762100
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941990
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942075
1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942079
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 50942269) is 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is COCC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is NEUKTLJRMAGDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-21-9-13-24(14-10-21)28(27(31)32)20-29(17-18-33-2)26(23-11-15-25(34-3)16-12-23)30(28)19-22-7-5-4-6-8-22/h4-16H,17-20H2,1-3H3.
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).