4-ethenyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 14420
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1(NC(C=C(C1)C=C)CC=C)CC=C
• Canonical SMILES: C=CCC1NC(CC=C)C=C(C1)C=C
• InChI: InChI=1S/C13H19N/c1-4-7-12-9-11(6-3)10-13(14-12)8-5-2/h4-6,9,12-14H,1-3,7-8,10H2
• InChIKey: KBXHPBIUZZCCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-ethenyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• Synonyms: 2,6-Diallyl-4-vinyl-1,2,3,6-tetrahydro-pyridine

Database IDs

• MDL Number: MFCD02604480
• PubChem SID: 160977727
• PubChem CID: 3143282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23186277
• LogD (pH = 7.4): 0.33935213
• Log P: 2.9947717
• Molar Refractivity: 63.9009 cm^3
• Polarizability: 24.609116 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false