2-acetyloxypropyl(trimethyl)azanium

C8H18NO2+ — CID 1993

IUPAC2-acetyloxypropyl(trimethyl)azanium
SMILESCC(=O)OC(C)C[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChIKeyNZWOPGCLSHLLPA-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.64
Rot. Bonds3

About 2-acetyloxypropyl(trimethyl)azanium

2-acetyloxypropyl(trimethyl)azanium (PubChem CID 1993) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-acetyloxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name2-acetyloxypropyl(trimethyl)azanium
PubChem CID1993
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name2-acetyloxypropyl(trimethyl)azanium
SMILESCC(=O)OC(C)C[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChIKeyNZWOPGCLSHLLPA-UHFFFAOYSA-N
XLogP0.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.64
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

Methacholine Chloride
CID 6114
Acetylcholine
CID 187
Ethanol, 2,2',2''-nitrilotris-, 1,1',1''-triacetate
CID 76352
Ethanaminium, N,N,N-trimethyl-2-(1-oxopropoxy)-, iodide (1:1)
CID 75611
Methacholine bromide
CID 92754
Methacholine iodide
CID 3083639
Butyrylcholine
CID 17233
2-(Diethylamino)ethyl acetate
CID 82591
1-(Dimethylamino)propan-2-yl acetate
CID 253127
Butanoic acid, 2-(dimethylamino)ethyl ester
CID 85508
AC1Ofcm0
CID 7048706
2-Acetyloxypropyl-(iodomethyl)-dimethylazanium iodide
CID 14859587

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl(trimethyl)azanium?
The IUPAC name of 2-acetyloxypropyl(trimethyl)azanium (CID 1993) is 2-acetyloxypropyl(trimethyl)azanium.
What is the SMILES notation for 2-acetyloxypropyl(trimethyl)azanium?
The canonical SMILES for 2-acetyloxypropyl(trimethyl)azanium is CC(=O)OC(C)C[N+](C)(C)C.
What is the InChIKey of 2-acetyloxypropyl(trimethyl)azanium?
The InChIKey is NZWOPGCLSHLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1.
What are the key properties of 2-acetyloxypropyl(trimethyl)azanium?
2-acetyloxypropyl(trimethyl)azanium has a molecular weight of 160.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl(trimethyl)azanium is sourced from PubChem (CID 1993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).