triethyl(2-hydroxyethyl)azanium

• ChemBase ID: 129990
• Molecular Formular: C8H20NO+
• Molecular Mass: 146.2505
• Monoisotopic Mass: 146.15448927
• SMILES: CC[N+](CC)(CC)CCO
• Canonical SMILES: OCC[N+](CC)(CC)CC
• InChI: InChI=1S/C8H20NO/c1-4-9(5-2,6-3)7-8-10/h10H,4-8H2,1-3H3/q+1
• InChIKey: GZBUMTPCIKCWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(2-hydroxyethyl)azanium
• IUPAC Traditional name: triethylcholine
• Synonyms: Triethylcholine

Database IDs

• CAS Number: 302-61-4
• PubChem SID: 162224276
• PubChem CID: 80058
• Chemspider ID: 72310
• Wikipedia Title: Triethylcholine

CALCULATED PROPERTIES

• Acid pKa: 13.967586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5918453
• LogD (pH = 7.4): -3.5918431
• Log P: -3.5918453
• Molar Refractivity: 56.4398 cm^3
• Polarizability: 17.548082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true