Geometry & MOs

Info

ID:	167131
PubChem CID:	74784501
Reduced:	SN3O3C26H34 (1)
Stoich.:	AB3C3D26E34 (1)
Weight, g/mol:	497.247404
ΔH_f, kcal/mol:	-72.83
Dipole, Da:	12.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764361
Charge, e:	1

Chem-info

IUPAC name:

6-ethyl-7-hydroxy-8-[(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCC1CC2C(C(C1O)C[NH+]3CCCC(C3)C4=CN=CC=C4)OC=C(C2=O)C5=NC(=CS5)C

DOS

IR

Vibrations