Geometry & MOs

Info

ID:	36780
PubChem CID:	8012611
Reduced:	SN4H18C20 (1)
Stoich.:	AB4C18D20 (1)
Weight, g/mol:	411.252192
ΔH_f, kcal/mol:	145.89
Dipole, Da:	4.91
IP(EA), eV:	-9.15(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(2S)-N-(2,5-dimethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

Drug info:

PubChemData

Smile

C1CC1C2=NN=C(N2C3=CC=CC=C3)S[C@H](CC4=CC=CC=C4)C#N

DOS

IR

Vibrations