4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

C34H32N2O5 — CID 50941990

IUPAC4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C34H32N2O5/c1-4-35-31(26-14-19-29-30(20-26)41-22-40-29)34(33(37)38,27-15-10-23(2)11-16-27)36(21-24-8-6-5-7-9-24)32(35)25-12-17-28(39-3)18-13-25/h5-20,31H,4,21-22H2,1-3H3
InChIKeyDNTUHKZVFLJXQO-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.41
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate

4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50941990) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
PubChem CID50941990
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C34H32N2O5/c1-4-35-31(26-14-19-29-30(20-26)41-22-40-29)34(33(37)38,27-15-10-23(2)11-16-27)36(21-24-8-6-5-7-9-24)32(35)25-12-17-28(39-3)18-13-25/h5-20,31H,4,21-22H2,1-3H3
InChIKeyDNTUHKZVFLJXQO-UHFFFAOYSA-N
XLogP4.41
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942269
(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 25262002
4-[[1,3-Benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one
CID 142815305
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 24786904
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 24786905
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941255
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941256
(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941894
(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50941895
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50941991

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 50941990) is 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is CC[N+]1=C(c2ccc(OC)cc2)N(Cc2ccccc2)C(C(=O)[O-])(c2ccc(C)cc2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is DNTUHKZVFLJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-4-35-31(26-14-19-29-30(20-26)41-22-40-29)34(33(37)38,27-15-10-23(2)11-16-27)36(21-24-8-6-5-7-9-24)32(35)25-12-17-28(39-3)18-13-25/h5-20,31H,4,21-22H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50941990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).