Geometry & MOs

Info

ID:	133618
PubChem CID:	51563848
Reduced:	O2N3C21H28 (1)
Stoich.:	A2B3C21D28 (1)
Weight, g/mol:	384.210959
ΔH_f, kcal/mol:	-40.97
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.961345
Charge, e:	1

Chem-info

IUPAC name:

[(5R)-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

CC1=C(C=C(C=C1)C(C)C)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

DOS

IR

Vibrations