1-benzoyloxypropan-2-yl(trimethyl)azanium

C13H20NO2+ — CID 24833435

IUPAC1-benzoyloxypropan-2-yl(trimethyl)azanium
SMILESCC(COC(=O)c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C13H20NO2/c1-11(14(2,3)4)10-16-13(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1
InChIKeyNTIOVBVPAZBXEX-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.94
Rot. Bonds4

About 1-benzoyloxypropan-2-yl(trimethyl)azanium

1-benzoyloxypropan-2-yl(trimethyl)azanium (PubChem CID 24833435) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-benzoyloxypropan-2-yl(trimethyl)azanium.

Molecular Properties

Compound Name1-benzoyloxypropan-2-yl(trimethyl)azanium
PubChem CID24833435
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-benzoyloxypropan-2-yl(trimethyl)azanium
SMILESCC(COC(=O)c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C13H20NO2/c1-11(14(2,3)4)10-16-13(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1
InChIKeyNTIOVBVPAZBXEX-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
2-(methylideneamino)propyl benzoate
CID 175865411
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914

Frequently Asked Questions

What is the IUPAC name of 1-benzoyloxypropan-2-yl(trimethyl)azanium?
The IUPAC name of 1-benzoyloxypropan-2-yl(trimethyl)azanium (CID 24833435) is 1-benzoyloxypropan-2-yl(trimethyl)azanium.
What is the SMILES notation for 1-benzoyloxypropan-2-yl(trimethyl)azanium?
The canonical SMILES for 1-benzoyloxypropan-2-yl(trimethyl)azanium is CC(COC(=O)c1ccccc1)[N+](C)(C)C.
What is the InChIKey of 1-benzoyloxypropan-2-yl(trimethyl)azanium?
The InChIKey is NTIOVBVPAZBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO2/c1-11(14(2,3)4)10-16-13(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1.
What are the key properties of 1-benzoyloxypropan-2-yl(trimethyl)azanium?
1-benzoyloxypropan-2-yl(trimethyl)azanium has a molecular weight of 222.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyloxypropan-2-yl(trimethyl)azanium is sourced from PubChem (CID 24833435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).