2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate

C30H39N2O3+ — CID 87472160

IUPAC2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
SMILESCC(C)c1n(CCOC(=O)Cc2cccc(C3CCCCCC3)c2O)cc[n+]1Cc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-23(2)30-31(17-18-32(30)22-24-11-6-5-7-12-24)19-20-35-28(33)21-26-15-10-16-27(29(26)34)25-13-8-3-4-9-14-25/h5-7,10-12,15-18,23,25H,3-4,8-9,13-14,19-22H2,1-2H3/p+1
InChIKeyOIJDWUBPQOWASX-UHFFFAOYSA-O
MW475.65 g/mol
LogP5.88
Rot. Bonds9

About 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate (PubChem CID 87472160) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
PubChem CID87472160
Molecular FormulaC30H39N2O3+
Molecular Weight475.65 g/mol
Exact Mass475.30
IUPAC Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
SMILESCC(C)c1n(CCOC(=O)Cc2cccc(C3CCCCCC3)c2O)cc[n+]1Cc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-23(2)30-31(17-18-32(30)22-24-11-6-5-7-12-24)19-20-35-28(33)21-26-15-10-16-27(29(26)34)25-13-8-3-4-9-14-25/h5-7,10-12,15-18,23,25H,3-4,8-9,13-14,19-22H2,1-2H3/p+1
InChIKeyOIJDWUBPQOWASX-UHFFFAOYSA-O
XLogP5.88
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
CID 102134131
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
CID 87471730
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
CID 87495975
2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463231
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
CID 22998337
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
CID 67241606
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
1-(2-cycloheptylphenyl)propan-2-ol
CID 117336946
2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 2-phenylacetate
CID 1001987
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
1-(2-cyclopentylphenyl)propan-2-ol
CID 117292896

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate?
The IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate (CID 87472160) is 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate.
What is the SMILES notation for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate?
The canonical SMILES for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate is CC(C)c1n(CCOC(=O)Cc2cccc(C3CCCCCC3)c2O)cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate?
The InChIKey is OIJDWUBPQOWASX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O3/c1-23(2)30-31(17-18-32(30)22-24-11-6-5-7-12-24)19-20-35-28(33)21-26-15-10-16-27(29(26)34)25-13-8-3-4-9-14-25/h5-7,10-12,15-18,23,25H,3-4,8-9,13-14,19-22H2,1-2H3/p+1.
What are the key properties of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate?
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate has a molecular weight of 475.65 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate is sourced from PubChem (CID 87472160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).