1'-(prop-2-en-1-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline] hydroiodide

• ChemBase ID: 182323
• Molecular Formular: C17H24IN
• Molecular Mass: 369.28363
• Monoisotopic Mass: 369.09534777
• SMILES: N1C(c2c(CC31CCCCC3)cccc2)CC=C.I
• Canonical SMILES: C=CCC1NC2(CCCCC2)Cc2c1cccc2.I
• InChI: InChI=1S/C17H23N.HI/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17;/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2;1H
• InChIKey: ZFUCODMQCQCANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(prop-2-en-1-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline] hydroiodide
• IUPAC Traditional name: 1'-(prop-2-en-1-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline] hydroiodide

Database IDs

• PubChem SID: 164238233
• PubChem CID: 52993236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1579949
• LogD (pH = 7.4): 1.8994505
• Log P: 4.3742003
• Molar Refractivity: 77.1073 cm^3
• Polarizability: 30.413513 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI
• Classification: Derivatives & analogs of Natural Compounds