1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 186155
• Molecular Formular: C18H25IN2O2
• Molecular Mass: 428.30777
• Monoisotopic Mass: 428.09607605
• SMILES: [N+]1(=C(c2c(CC1(C)C)cc(c(c2)OC)OC)CCCC#N)C.[I-]
• Canonical SMILES: N#CCCCC1=[N+](C)C(Cc2c1cc(OC)c(c2)OC)(C)C.[I-]
• InChI: InChI=1S/C18H25N2O2.HI/c1-18(2)12-13-10-16(21-4)17(22-5)11-14(13)15(20(18)3)8-6-7-9-19;/h10-11H,6-8,12H2,1-5H3;1H/q+1;/p-1
• InChIKey: SLNBHDIKMYWYCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-4H-isoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164242065
• PubChem CID: 3078428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0001574
• LogD (pH = 7.4): -1.0001574
• Log P: -1.0001574
• Molar Refractivity: 99.2928 cm^3
• Polarizability: 33.807632 Å^3
• Polar Surface Area: 45.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds