Geometry & MOs

Info

ID:	41374
PubChem CID:	8145744
Reduced:	ClSN6C18H19 (1)
Stoich.:	ABC6D18E19 (1)
Weight, g/mol:	331.157716
ΔH_f, kcal/mol:	133.1
Dipole, Da:	1.9
IP(EA), eV:	-8.65(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)N(N=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations