(9bR)-4,9b-dimethyl-2-propyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[g]indolizin-4-ium iodide

• ChemBase ID: 180598
• Molecular Formular: C16H28IN
• Molecular Mass: 361.30469
• Monoisotopic Mass: 361.1266479
• SMILES: [N+]12([C@@](C3=C(CC2)CCC3)(CC(C1)CCC)C)C.[I-]
• Canonical SMILES: CCCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCC1)C.[I-]
• InChI: InChI=1S/C16H28N.HI/c1-4-6-13-11-16(2)15-8-5-7-14(15)9-10-17(16,3)12-13;/h13H,4-12H2,1-3H3;1H/q+1;/p-1/t13?,16-,17?;/m1./s1
• InChIKey: WQSFQZAAPYJSOU-GTHMNASVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9bR)-4,9b-dimethyl-2-propyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[g]indolizin-4-ium iodide
• IUPAC Traditional name: (9bR)-4,9b-dimethyl-2-propyl-1H,2H,3H,5H,6H,7H,8H,9H-cyclopenta[g]indolizin-4-ium iodide

Database IDs

• PubChem SID: 164236508
• PubChem CID: 52993124

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.8599985
• LogD (pH = 7.4): -0.8599985
• Log P: -0.8599985
• Molar Refractivity: 85.8921 cm^3
• Polarizability: 29.275398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds