Geometry & MOs

Info

ID:	79543
PubChem CID:	49826123
Reduced:	SO3N5C18H19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	450.242653
ΔH_f, kcal/mol:	53.4
Dipole, Da:	6.59
IP(EA), eV:	-8.94(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C=NNC(=S)NC3=CC=CC=C3

DOS

IR

Vibrations