Geometry & MOs

Info

ID:	231123
PubChem CID:	87572708
Reduced:	SN4O5C13H18 (1)
Stoich.:	AB4C5D13E18 (1)
Weight, g/mol:	451.251701
ΔH_f, kcal/mol:	-87.16
Dipole, Da:	4.81
IP(EA), eV:	-9.3(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[2-benzyl-1-(2-tert-butylperoxyethyl)aziridin-1-ium-1-yl]acetate;tetrafluoroborate

Drug info:

PubChemData

Smile

C1COCCN1C2=C(C=C(C=N2)N3CCS(CC3)([O-])[O-])[N+](=O)[O-]

DOS

IR

Vibrations