(1S)-6,7-dimethoxy-1,2,2-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

• ChemBase ID: 182880
• Molecular Formular: C14H22INO2
• Molecular Mass: 363.23445
• Monoisotopic Mass: 363.06952695
• SMILES: [N+]1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)(C)C.[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+]([C@H]2C)(C)C.[I-]
• InChI: InChI=1S/C14H22NO2.HI/c1-10-12-9-14(17-5)13(16-4)8-11(12)6-7-15(10,2)3;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1/t10-;/m0./s1
• InChIKey: FHNHMFLAPXSGDH-PPHPATTJSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238790
• PubChem CID: 44655595

CALCULATED PROPERTIES

• Acid pKa: 18.947706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.106573
• LogD (pH = 7.4): -2.106573
• Log P: -2.106573
• Molar Refractivity: 81.1691 cm^3
• Polarizability: 27.056118 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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