Geometry & MOs

Info

ID:	133886
PubChem CID:	51608497
Reduced:	SO3N5C18H24 (1)
Stoich.:	AB3C5D18E24 (1)
Weight, g/mol:	424.320212
ΔH_f, kcal/mol:	-60.7
Dipole, Da:	13.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756820
Charge, e:	2

Chem-info

IUPAC name:

dimethyl-[2-[3-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]phenoxy]ethyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)/C(=C/NCCN3CC[NH2+]CC3)/C(=O)NC2=S

DOS

IR

Vibrations