(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

C39H33N2O6+ — CID 50941895

IUPAC(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc(C2=[N+](Cc3ccccc3)[C@H](c3ccc4c(c3)OCO4)[C@@](C(=O)O)(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H32N2O6/c1-26-12-14-29(15-13-26)37-40(22-27-8-4-2-5-9-27)36(30-16-18-32-34(20-30)46-24-44-32)39(38(42)43,41(37)23-28-10-6-3-7-11-28)31-17-19-33-35(21-31)47-25-45-33/h2-21,36H,22-25H2,1H3/p+1/t36-,39-/m1/s1
InChIKeyCGYZPVZUOIONDM-AEGYFVCZSA-O
MW625.70 g/mol
LogP6.65
Rot. Bonds8

About (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941895) has the molecular formula C39H33N2O6+ and a molecular weight of 625.70 g/mol. Its IUPAC name is (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50941895
Molecular FormulaC39H33N2O6+
Molecular Weight625.70 g/mol
Exact Mass625.23
IUPAC Name(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc(C2=[N+](Cc3ccccc3)[C@H](c3ccc4c(c3)OCO4)[C@@](C(=O)O)(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H32N2O6/c1-26-12-14-29(15-13-26)37-40(22-27-8-4-2-5-9-27)36(30-16-18-32-34(20-30)46-24-44-32)39(38(42)43,41(37)23-28-10-6-3-7-11-28)31-17-19-33-35(21-31)47-25-45-33/h2-21,36H,22-25H2,1H3/p+1/t36-,39-/m1/s1
InChIKeyCGYZPVZUOIONDM-AEGYFVCZSA-O
XLogP6.65
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid with MolForge

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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
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 24786905
(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941894
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
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942164
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942165
1,3-bis[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 101959861
ethyl (4R,5R)-3-benzyl-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-4H-imidazole-5-carboxylate
CID 161468701

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of (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) is (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is Cc1ccc(C2=[N+](Cc3ccccc3)[C@H](c3ccc4c(c3)OCO4)[C@@](C(=O)O)(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1.
What is the InChIKey of (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is CGYZPVZUOIONDM-AEGYFVCZSA-O. The full InChI is InChI=1S/C39H32N2O6/c1-26-12-14-29(15-13-26)37-40(22-27-8-4-2-5-9-27)36(30-16-18-32-34(20-30)46-24-44-32)39(38(42)43,41(37)23-28-10-6-3-7-11-28)31-17-19-33-35(21-31)47-25-45-33/h2-21,36H,22-25H2,1H3/p+1/t36-,39-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?
(4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 625.70 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis(1,3-benzodioxol-5-yl)-1,3-dibenzyl-2-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).