2-acetyloxypropyl(trimethyl)azanium chloride

C8H18ClNO2 — CID 6114

IUPAC2-acetyloxypropyl(trimethyl)azanium chloride
SMILESCC(=O)OC(C)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyJHPHVAVFUYTVCL-UHFFFAOYSA-M
MW195.69 g/mol
LogP-2.35
Rot. Bonds3

About 2-acetyloxypropyl(trimethyl)azanium chloride

2-acetyloxypropyl(trimethyl)azanium chloride (PubChem CID 6114) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is 2-acetyloxypropyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name2-acetyloxypropyl(trimethyl)azanium chloride
PubChem CID6114
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name2-acetyloxypropyl(trimethyl)azanium chloride
SMILESCC(=O)OC(C)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyJHPHVAVFUYTVCL-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 5-2.35
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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl(trimethyl)azanium chloride?
The IUPAC name of 2-acetyloxypropyl(trimethyl)azanium chloride (CID 6114) is 2-acetyloxypropyl(trimethyl)azanium chloride.
What is the SMILES notation for 2-acetyloxypropyl(trimethyl)azanium chloride?
The canonical SMILES for 2-acetyloxypropyl(trimethyl)azanium chloride is CC(=O)OC(C)C[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-acetyloxypropyl(trimethyl)azanium chloride?
The InChIKey is JHPHVAVFUYTVCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxypropyl(trimethyl)azanium chloride?
2-acetyloxypropyl(trimethyl)azanium chloride has a molecular weight of 195.69 g/mol, XLogP of -2.35, 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 chloride is sourced from PubChem (CID 6114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).