Geometry & MOs

Info

ID:	141938
PubChem CID:	52954900
Reduced:	BNO3F4C27H34 (1)
Stoich.:	ABC3D4E27F34 (1)
Weight, g/mol:	419.246044
ΔH_f, kcal/mol:	-438.18
Dipole, Da:	11.93
IP(EA), eV:	-8.62(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-imine

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CC1CC(C2C(C1)OC(=CC2=[NH+]CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)C

DOS

IR

Vibrations