Geometry & MOs

Info

ID:	192822
PubChem CID:	78316272
Reduced:	SN4O6C23H28 (1)
Stoich.:	AB4C6D23E28 (1)
Weight, g/mol:	355.238553
ΔH_f, kcal/mol:	-140.57
Dipole, Da:	9.53
IP(EA), eV:	-9.2(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-acetyl-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CCCC1CC(=O)NC(N1)SCC(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)OCC)[N+](=O)[O-]

DOS

IR

Vibrations