Geometry & MOs

Info

ID:	409987
PubChem CID:	135082774
Reduced:	N2S2O7C14H16 (1)
Stoich.:	A2B2C7D14E16 (1)
Weight, g/mol:	291.080339
ΔH_f, kcal/mol:	-176.44
Dipole, Da:	7.05
IP(EA), eV:	-9.06(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[5-(4-nitrophenyl)-1,3-oxathiol-2-ylidene]piperidin-1-ium

Drug info:

PubChemData

Smile

C1CC[N+](=C2OC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-])CC1.OS(=O)(=O)[O-]

DOS

IR

Vibrations