[2-(butanoylsulfanyl)ethyl]trimethylazanium perchlorate

• ChemBase ID: 109004
• Molecular Formular: C9H20ClNO5S
• Molecular Mass: 289.7768
• Monoisotopic Mass: 289.07507143
• SMILES: [O-][Cl](=O)(=O)=O.CCCC(=O)SCC[N+](C)(C)C
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCC(=O)SCC[N+](C)(C)C
• InChI: InChI=1S/C9H20NOS.ClHO4/c1-5-6-9(11)12-8-7-10(2,3)4;2-1(3,4)5/h5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: OLDHGFADDRYXKY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoylsulfanyl)ethyl]trimethylazanium perchlorate
• IUPAC Traditional name: butyrylthiocholine perchlorate ion
• Synonyms: BUTYRYLTHIOCHOLINE PERCHLORATE

Database IDs

• PubChem SID: 162106228
• PubChem CID: 25021344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• Molar Refractivity: 67.0723 cm^3
• Polarizability: 21.945974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209505

MP Biomedicals Rare Chemical collection