Geometry & MOs

Info

ID:

338188

PubChem CID:

127258880

Reduced:

O18H22C27 (1)

Stoich.:

A18B22C27 (1)

Weight, g/mol:

377.139386

ΔHf, kcal/mol:

-671.57

Dipole, Da:

2.79

IP(EA), eV:

 -9.28(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloride

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

DOS

IR

Vibrations