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

• ChemBase ID: 199212
• Molecular Formular: C16H28IN
• Molecular Mass: 361.30469
• Monoisotopic Mass: 361.1266479
• SMILES: [N+]12([C@@](C3=C(CC2)CCCC3)(CC(C1)CC)C)C.[I-]
• Canonical SMILES: CCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCCC1)C.[I-]
• InChI: InChI=1S/C16H28N.HI/c1-4-13-11-16(2)15-8-6-5-7-14(15)9-10-17(16,3)12-13;/h13H,4-12H2,1-3H3;1H/q+1;/p-1/t13?,16-,17?;/m1./s1
• InChIKey: VJTOPSNPAZYJJT-GTHMNASVSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255122
• PubChem CID: 52993864

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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