Geometry & MOs

Info

ID:	194256
PubChem CID:	78504392
Reduced:	O2N3C22H32 (1)
Stoich.:	A2B3C22D32 (1)
Weight, g/mol:	396.265102
ΔH_f, kcal/mol:	-39.05
Dipole, Da:	4.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032326
Charge, e:	1

Chem-info

IUPAC name:

3-(diethylamino)-6-[[(1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCN(CC)C1=CC(=O)C(=CNCC(C2=CC=C(C=C2)OC)[NH+](C)C)C=C1

DOS

IR

Vibrations