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

C34H33N2O5+ — CID 50941991

IUPAC4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyDNTUHKZVFLJXQO-UHFFFAOYSA-O
MW549.65 g/mol
LogP5.75
Rot. Bonds8

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

4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941991) has the molecular formula C34H33N2O5+ and a molecular weight of 549.65 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-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50941991
Molecular FormulaC34H33N2O5+
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyDNTUHKZVFLJXQO-UHFFFAOYSA-O
XLogP5.75
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081
4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 18417467
4-(1,3-Benzodioxol-5-yl)-1-[2-(dicyclohexylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322864
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872122
(3,4-dimethoxyphenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 25262002
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dicyclohexylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53861832
3-(1,3-benzodioxol-5-yl)-3-[[2-[(4S)-3-benzyl-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 60124192
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

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-carboxylic acid?
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-carboxylic acid (CID 50941991) is 4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is DNTUHKZVFLJXQO-UHFFFAOYSA-O. 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/p+1.
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-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 50941991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).