(10bR)-4,10b-dimethyl-2-propyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,10bH-pyrrolo[2,1-a]isoquinolin-4-ium iodide

• ChemBase ID: 184313
• Molecular Formular: C17H30IN
• Molecular Mass: 375.33127
• Monoisotopic Mass: 375.14229797
• SMILES: [N+]12([C@@](C3=C(CC2)CCCC3)(CC(C1)CCC)C)C.[I-]
• Canonical SMILES: CCCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCCC1)C.[I-]
• InChI: InChI=1S/C17H30N.HI/c1-4-7-14-12-17(2)16-9-6-5-8-15(16)10-11-18(17,3)13-14;/h14H,4-13H2,1-3H3;1H/q+1;/p-1/t14?,17-,18?;/m1./s1
• InChIKey: YTSZSXDBJUSVKJ-ZUQOSEJSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (10bR)-4,10b-dimethyl-2-propyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,10bH-pyrrolo[2,1-a]isoquinolin-4-ium iodide
• IUPAC Traditional name: (10bR)-4,10b-dimethyl-2-propyl-1H,2H,3H,5H,6H,7H,8H,9H,10H-pyrrolo[2,1-a]isoquinolin-4-ium iodide

Database IDs

• PubChem SID: 164240223
• PubChem CID: 52993363

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.4154299
• LogD (pH = 7.4): -0.4154299
• Log P: -0.4154299
• Molar Refractivity: 90.4931 cm^3
• Polarizability: 31.121986 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