Geometry & MOs

Info

ID:	79594
PubChem CID:	49829654
Reduced:	SO3N4C22H22 (1)
Stoich.:	AB3C4D22E22 (1)
Weight, g/mol:	412.272593
ΔH_f, kcal/mol:	-69.24
Dipole, Da:	7.8
IP(EA), eV:	-8.68(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[1-[(2-ethoxyphenyl)methyl]-4-[3-(4-methoxyphenyl)prop-2-enyl]piperazine-1,4-diium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)SC2=CC=C(C=C2)NC(=O)CN3C(=O)C4CC=CCC4C3=O)C

DOS

IR

Vibrations