(2-benzoyloxy-3-chloropropyl)-trimethylazanium

C13H19ClNO2+ — CID 14275925

IUPAC(2-benzoyloxy-3-chloropropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(CCl)OC(=O)c1ccccc1
InChIInChI=1S/C13H19ClNO2/c1-15(2,3)10-12(9-14)17-13(16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/q+1
InChIKeyCLOQXWWJWITUGH-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.16
Rot. Bonds5

About (2-benzoyloxy-3-chloropropyl)-trimethylazanium

(2-benzoyloxy-3-chloropropyl)-trimethylazanium (PubChem CID 14275925) has the molecular formula C13H19ClNO2+ and a molecular weight of 256.75 g/mol. Its IUPAC name is (2-benzoyloxy-3-chloropropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-benzoyloxy-3-chloropropyl)-trimethylazanium
PubChem CID14275925
Molecular FormulaC13H19ClNO2+
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name(2-benzoyloxy-3-chloropropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(CCl)OC(=O)c1ccccc1
InChIInChI=1S/C13H19ClNO2/c1-15(2,3)10-12(9-14)17-13(16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/q+1
InChIKeyCLOQXWWJWITUGH-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
1-phenylethyl benzoate
CID 174857426
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
1-hydroxypentan-3-yl benzoate
CID 66896563
[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate
CID 10784518
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
CID 2778193

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-3-chloropropyl)-trimethylazanium?
The IUPAC name of (2-benzoyloxy-3-chloropropyl)-trimethylazanium (CID 14275925) is (2-benzoyloxy-3-chloropropyl)-trimethylazanium.
What is the SMILES notation for (2-benzoyloxy-3-chloropropyl)-trimethylazanium?
The canonical SMILES for (2-benzoyloxy-3-chloropropyl)-trimethylazanium is C[N+](C)(C)CC(CCl)OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3-chloropropyl)-trimethylazanium?
The InChIKey is CLOQXWWJWITUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClNO2/c1-15(2,3)10-12(9-14)17-13(16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/q+1.
What are the key properties of (2-benzoyloxy-3-chloropropyl)-trimethylazanium?
(2-benzoyloxy-3-chloropropyl)-trimethylazanium has a molecular weight of 256.75 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3-chloropropyl)-trimethylazanium is sourced from PubChem (CID 14275925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).