(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium

C14H22NO2+ — CID 24833445

IUPAC(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
SMILESCC(=O)OC(c1ccccc1)C(C)[N+](C)(C)C
InChIInChI=1S/C14H22NO2/c1-11(15(3,4)5)14(17-12(2)16)13-9-7-6-8-10-13/h6-11,14H,1-5H3/q+1
InChIKeyLCXAWYFCAGRVHH-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.39
Rot. Bonds4

About (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium

(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium (PubChem CID 24833445) has the molecular formula C14H22NO2+ and a molecular weight of 236.34 g/mol. Its IUPAC name is (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
PubChem CID24833445
Molecular FormulaC14H22NO2+
Molecular Weight236.34 g/mol
Exact Mass236.16
IUPAC Name(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
SMILESCC(=O)OC(c1ccccc1)C(C)[N+](C)(C)C
InChIInChI=1S/C14H22NO2/c1-11(15(3,4)5)14(17-12(2)16)13-9-7-6-8-10-13/h6-11,14H,1-5H3/q+1
InChIKeyLCXAWYFCAGRVHH-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.39
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

[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
CID 7586320
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[2-bis(tert-butylamino)phosphanyloxy-1,2-diphenylethyl] acetate
CID 155935855
benzhydryl acetate;hydrazine
CID 122610283

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium?
The IUPAC name of (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium (CID 24833445) is (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium.
What is the SMILES notation for (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium?
The canonical SMILES for (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium is CC(=O)OC(c1ccccc1)C(C)[N+](C)(C)C.
What is the InChIKey of (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium?
The InChIKey is LCXAWYFCAGRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO2/c1-11(15(3,4)5)14(17-12(2)16)13-9-7-6-8-10-13/h6-11,14H,1-5H3/q+1.
What are the key properties of (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium?
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium has a molecular weight of 236.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium is sourced from PubChem (CID 24833445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).