Geometry & MOs

Info

ID:	165806
PubChem CID:	74600405
Reduced:	N2C26H27 (1)
Stoich.:	A2B26C27 (1)
Weight, g/mol:	342.148752
ΔH_f, kcal/mol:	96.58
Dipole, Da:	7.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.047156
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl 4-(4-aminophenyl)sulfonylpiperazin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

C1CC(C2=C(C1)N(C3=CC=CC=C32)CC4=CC=CC=C4)[NH2+]CC5=CC=CC=C5

DOS

IR

Vibrations