Geometry & MOs

Info

ID:	147227
PubChem CID:	53786881
Reduced:	NO4C26H35 (1)
Stoich.:	AB4C26D35 (1)
Weight, g/mol:	433.249118
ΔH_f, kcal/mol:	-178.46
Dipole, Da:	4.21
IP(EA), eV:	-8.38(0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(3-hydroxyphenyl)-N-[(1S,2S)-1-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)OC(CC2)C(CNCC(C3CCC4=C(O3)C=C(C(=C4)C)C)O)O

DOS

IR

Vibrations