Geometry & MOs

Info

ID:	133620
PubChem CID:	51563850
Reduced:	OSN3C22H29 (1)
Stoich.:	ABC3D22E29 (1)
Weight, g/mol:	384.210959
ΔH_f, kcal/mol:	-11.03
Dipole, Da:	6.21
IP(EA), eV:	-8.64(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H]1CCC2=C(C1)C=C(S2)C(=O)N3CCN(CC3)C4=CC=CC=N4

DOS

IR

Vibrations