Geometry & MOs

Info

ID:	28334
PubChem CID:	827074
Reduced:	SN2C21H26 (1)
Stoich.:	AB2C21D26 (1)
Weight, g/mol:	339.189495
ΔH_f, kcal/mol:	48.4
Dipole, Da:	3.15
IP(EA), eV:	-8.56(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-methyl-4-phenyl-1-[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazin-1-ium

Drug info:

PubChemData

Smile

C1C[C@H](C2=CC=CC=C2SC1)N3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations