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

• ChemBase ID: 191693
• Molecular Formular: C18H32IN
• Molecular Mass: 389.35785
• Monoisotopic Mass: 389.15794803
• SMILES: [N+]12([C@@](C3=C(CC2)CCCC3)(CC(C1)CCCC)C)C.[I-]
• Canonical SMILES: CCCCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCCC1)C.[I-]
• InChI: InChI=1S/C18H32N.HI/c1-4-5-8-15-13-18(2)17-10-7-6-9-16(17)11-12-19(18,3)14-15;/h15H,4-14H2,1-3H3;1H/q+1;/p-1/t15?,18-,19?;/m1./s1
• InChIKey: AGWGIXGZGMVSQQ-QVRWGPJBSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247603
• PubChem CID: 52993727

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.029138781
• LogD (pH = 7.4): 0.029138781
• Log P: 0.029138781
• Molar Refractivity: 95.0941 cm^3
• Polarizability: 32.96862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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