Geometry & MOs

Info

ID:	335312
PubChem CID:	127254174
Reduced:	N2O3C26H42 (1)
Stoich.:	A2B3C26D42 (1)
Weight, g/mol:	492.298808
ΔH_f, kcal/mol:	-165.93
Dipole, Da:	2.17
IP(EA), eV:	-8.74(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCCC(CC)CNC(=O)CN1CCC2(CCCCC2[C@@H]1C3=CC=C(C=C3)OC)O

DOS

IR

Vibrations