Geometry & MOs

Info

ID:	441052
PubChem CID:	135232879
Reduced:	SN2C20H27 (1)
Stoich.:	AB2C20D27 (1)
Weight, g/mol:	428.237174
ΔH_f, kcal/mol:	64.3
Dipole, Da:	1.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750763
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carbonyl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CC[N+](CC3)(C)C)C

DOS

IR

Vibrations