2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate

C16H20N2O3 — CID 102134131

IUPAC2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
SMILESCC(C)c1n(CCOC(=O)[O-])cc[n+]1Cc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-13(2)15-17(10-11-21-16(19)20)8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
InChIKeyBOTLKNCVPJYPRZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.31
Rot. Bonds6

About 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate (PubChem CID 102134131) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate.

Molecular Properties

Compound Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
PubChem CID102134131
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
SMILESCC(C)c1n(CCOC(=O)[O-])cc[n+]1Cc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-13(2)15-17(10-11-21-16(19)20)8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
InChIKeyBOTLKNCVPJYPRZ-UHFFFAOYSA-N
XLogP1.31
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
CID 87472160
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-[(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-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
CID 57452772
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide
CID 87437158
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
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-benzyl-3-ethenylimidazol-1-ium-2-carboxylate
CID 153327824
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate?
The IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate (CID 102134131) is 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate.
What is the SMILES notation for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate?
The canonical SMILES for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate is CC(C)c1n(CCOC(=O)[O-])cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate?
The InChIKey is BOTLKNCVPJYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13(2)15-17(10-11-21-16(19)20)8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate?
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate has a molecular weight of 288.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 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 carbonate is sourced from PubChem (CID 102134131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).