2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate

C29H31N2O3+ — CID 57452772

IUPAC2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
SMILESCc1cccc(C(O)(C(=O)OCCn2cc[n+](Cc3ccccc3)c2C)c2cccc(C)c2)c1
InChIInChI=1S/C29H31N2O3/c1-22-9-7-13-26(19-22)29(33,27-14-8-10-23(2)20-27)28(32)34-18-17-30-15-16-31(24(30)3)21-25-11-5-4-6-12-25/h4-16,19-20,33H,17-18,21H2,1-3H3/q+1
InChIKeyFMIUYBHNKXCNPG-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.23
Rot. Bonds8

About 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate

2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate (PubChem CID 57452772) has the molecular formula C29H31N2O3+ and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate.

Molecular Properties

Compound Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
PubChem CID57452772
Molecular FormulaC29H31N2O3+
Molecular Weight455.58 g/mol
Exact Mass455.23
IUPAC Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
SMILESCc1cccc(C(O)(C(=O)OCCn2cc[n+](Cc3ccccc3)c2C)c2cccc(C)c2)c1
InChIInChI=1S/C29H31N2O3/c1-22-9-7-13-26(19-22)29(33,27-14-8-10-23(2)20-27)28(32)34-18-17-30-15-16-31(24(30)3)21-25-11-5-4-6-12-25/h4-16,19-20,33H,17-18,21H2,1-3H3/q+1
InChIKeyFMIUYBHNKXCNPG-UHFFFAOYSA-N
XLogP4.23
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25004316
2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 25007921
3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 87436589
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide
CID 87437158
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
CID 102134131
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
CID 158626766
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate?
The IUPAC name of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate (CID 57452772) is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate.
What is the SMILES notation for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate?
The canonical SMILES for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate is Cc1cccc(C(O)(C(=O)OCCn2cc[n+](Cc3ccccc3)c2C)c2cccc(C)c2)c1.
What is the InChIKey of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate?
The InChIKey is FMIUYBHNKXCNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O3/c1-22-9-7-13-26(19-22)29(33,27-14-8-10-23(2)20-27)28(32)34-18-17-30-15-16-31(24(30)3)21-25-11-5-4-6-12-25/h4-16,19-20,33H,17-18,21H2,1-3H3/q+1.
What are the key properties of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate?
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate has a molecular weight of 455.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate is sourced from PubChem (CID 57452772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).