Molecule ID: 46931116

IUPAC Name: (1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

Description: The molecule is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine.

SMILES: COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[NH+]4C)cc3)c1)[NH+](C)CC2

SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Branch1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][NH1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][NH1+1][Branch1][C][C][C][C][Ring2][Ring2][Branch2]

InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 97.3 Ų
- LogP: 6.0