Geometry & MOs

Info

ID:

44659

PubChem CID:

10505161

Reduced:

OC8H10 (4)

Stoich.:

AB8C10 (4)

Weight, g/mol:

488.2078

ΔHf, kcal/mol:

-78.39

Dipole, Da:

1.75

IP(EA), eV:

 -8.02(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[4-(1-acetylpiperidin-4-yl)oxyphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)acetate;chloride

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@@H]3[C@H]1[C@H]4C[C@@H]3[C@H]5[C@@H]4[C@@H]6[C@H]5[C@@H]7C[C@H]6[C@H]8[C@@H]7[C@H](CC8)OC(=O)C91CC3CC(C9)CC(C3)(C1)C(=O)O2

DOS

IR

Vibrations