Geometry & MOs

Info

ID:	165531
PubChem CID:	74561530
Reduced:	NO3C17H28 (1)
Stoich.:	AB3C17D28 (1)
Weight, g/mol:	439.249787
ΔH_f, kcal/mol:	-101.18
Dipole, Da:	2.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.261516
Charge, e:	1

Chem-info

IUPAC name:

6-[4-(4-benzhydrylpiperazin-1-ium-1-ylidene)-6-methyl-1,3-diazinan-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1CCCCC1[NH2+]CC2=C(C(=C(C=C2)OC)OC)OC

DOS

IR

Vibrations