(1R,9aR)-1-(hydroxymethyl)-5-(prop-2-en-1-yl)-decahydroquinolizin-5-ium bromide

• ChemBase ID: 208625
• Molecular Formular: C13H24BrNO
• Molecular Mass: 290.23976
• Monoisotopic Mass: 289.10412639
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)CC=C.[Br-]
• Canonical SMILES: C=CC[N+]12CCC[C@H]([C@H]2CCCC1)CO.[Br-]
• InChI: InChI=1S/C13H24NO.BrH/c1-2-8-14-9-4-3-7-13(14)12(11-15)6-5-10-14;/h2,12-13,15H,1,3-11H2;1H/q+1;/p-1/t12-,13+,14?;/m0./s1
• InChIKey: WTXXFXQJARQQFK-OQBXUMRCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(hydroxymethyl)-5-(prop-2-en-1-yl)-decahydroquinolizin-5-ium bromide
• IUPAC Traditional name: (1R,9aR)-1-(hydroxymethyl)-5-(prop-2-en-1-yl)-octahydro-1H-quinolizin-5-ium bromide

Database IDs

• PubChem SID: 164264535
• PubChem CID: 44663862

CALCULATED PROPERTIES

• Acid pKa: 15.275873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.510567
• LogD (pH = 7.4): -2.510567
• Log P: -2.510567
• Molar Refractivity: 75.3201 cm^3
• Polarizability: 25.063581 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds