(12bS)-3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene hydrochloride

• ChemBase ID: 119452
• Molecular Formular: C21H26ClNO4
• Molecular Mass: 391.88844
• Monoisotopic Mass: 391.155036
• SMILES: N12[C@H](c3c(cc(c(c3)OC)OC)CC2)Cc2c(C1)c(c(cc2)OC)OC.Cl
• Canonical SMILES: COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.Cl
• InChI: InChI=1S/C21H25NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H/t17-;/m0./s1
• InChIKey: MGSZZQQRTPWMEI-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12bS)-3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene hydrochloride
• IUPAC Traditional name: tetrahydropalmatine hydrochloride
• Synonyms: (S)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline hydrochloride

Database IDs

• PubChem SID: 162107601
• PubChem CID: 24747678

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8399758
• LogD (pH = 7.4): 3.142365
• Log P: 3.1479747
• Molar Refractivity: 101.3555 cm^3
• Polarizability: 39.105385 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl