Geometry & MOs

Info

ID:

167130

PubChem CID:

74784500

Reduced:

SN2O3C30H41 (1)

Stoich.:

AB2C3D30E41 (1)

Weight, g/mol:

468.232088

ΔHf, kcal/mol:

-83.58

Dipole, Da:

23.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764554

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1CC2C(C(C1O)C(C3=CC=C(C=C3)C(C)C)[NH+]4CCCCC4)OC=C(C2=O)C5=NC(=CS5)C

DOS

IR

Vibrations