Geometry & MOs

Info

ID:	134155
PubChem CID:	51654631
Reduced:	SO3N4C20H27 (1)
Stoich.:	AB3C4D20E27 (1)
Weight, g/mol:	318.254538
ΔH_f, kcal/mol:	-47.67
Dipole, Da:	10.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755153
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(4-tert-butylphenyl)methyl]piperazin-4-ium-1-yl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CCCC[N+]1=C(NC(=C1C)C)SCC(=O)N2CCCC3=C2C=CC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations