(2S,6S)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 21789
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: N1[C@H](C=CC[C@@H]1CC=C)CC=C.Cl
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1)CC=C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-3-6-10-8-5-9-11(12-10)7-4-2;/h3-5,8,10-12H,1-2,6-7,9H2;1H/t10-,11-;/m0./s1
• InChIKey: FJHGZAVMOHPRGN-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: (2S,6S)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: (2S,6S)-2,6-Diallyl-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD09055131
• PubChem SID: 160985096
• PubChem CID: 16464266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61533517
• LogD (pH = 7.4): -0.034719177
• Log P: 2.6108296
• Molar Refractivity: 54.9738 cm^3
• Polarizability: 21.143099 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false