Geometry & MOs

Info

ID:

177468

PubChem CID:

76189115

Reduced:

S3C18O23H28 (2)

Stoich.:

A3B18C23D28 (2)

Weight, g/mol:

509.08298

ΔHf, kcal/mol:

-1900.3

Dipole, Da:

13.03

IP(EA), eV:

 -10.54(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-ethoxy-4-[(3-iodo-4,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,8a-octahydro-1H-isoquinolin-8-one;hydrochloride

Drug info:

PubChemData

Smile

C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3OS(=O)(=O)O)CO)OC4C5COC4C(C(O5)OC6C(C(OC(C6OS(=O)(=O)O)CO)OC7C8COC7C(C(O8)OC9C(C(OC(C9OS(=O)(=O)O)CO)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O

DOS

IR

Vibrations