Geometry & MOs

Info

ID:	165824
PubChem CID:	74601707
Reduced:	SN2O6C28H35 (1)
Stoich.:	AB2C6D28E35 (1)
Weight, g/mol:	458.244367
ΔH_f, kcal/mol:	-164.27
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756927
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)-2-phenylacetamide

Drug info:

PubChemData

Smile

CC(C)CN(CC(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)[NH3+])O)S(=O)(=O)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations