Geometry & MOs

Info

ID:

5694

PubChem CID:

13500

Reduced:

ClNO7C22H24 (1)

Stoich.:

ABC7D22E24 (1)

Weight, g/mol:

449.12413

ΔHf, kcal/mol:

-238.82

Dipole, Da:

5.22

IP(EA), eV:

 -8.66(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one;chloride

Drug info:

PubChemData

Smile

C[NH+]1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.[Cl-]

DOS

IR

Vibrations