Geometry & MOs

Info

ID:	166758
PubChem CID:	74731107
Reduced:	BrSO2N4C19H20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	433.07769
ΔH_f, kcal/mol:	22.24
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.098490
Charge, e:	1

Chem-info

IUPAC name:

(4-iodophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=O)[NH+]2C=C(C=CC2=N1)Br)CC(=O)NC3=CC=CC=C3SC

DOS

IR

Vibrations