Geometry & MOs

Info

ID:	214270
PubChem CID:	84974850
Reduced:	O2N3C22H29 (1)
Stoich.:	A2B3C22D29 (1)
Weight, g/mol:	372.03814
ΔH_f, kcal/mol:	-63.59
Dipole, Da:	5.65
IP(EA), eV:	-8.21(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)NC(C(C)C)C(=O)NCC2=CC=C(C=C2)N(C)C

DOS

IR

Vibrations