Geometry & MOs

Info

ID:

147000

PubChem CID:

53776992

Reduced:

S4O5N6H52C70 (1)

Stoich.:

A4B5C6D52E70 (1)

Weight, g/mol:

493.306633

ΔHf, kcal/mol:

209.03

Dipole, Da:

3.4

IP(EA), eV:

 -8.8(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[3-[(1R,2R)-2-[benzoyl(2-methylpropyl)amino]-1-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-1-yl]phenyl] acetate

Drug info:

PubChemData

Smile

C1C(=C(N2[C@@H](S1)C(C2=O)NC(=O)C(=NOC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CSC(=N6)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)SC1=NC2=CC=CC=C2S1

DOS

IR

Vibrations