Geometry & MOs

Info

ID:

310276

PubChem CID:

126577776

Reduced:

OSN2H20C37 (1)

Stoich.:

ABC2D20E37 (1)

Weight, g/mol:

583.266425

ΔHf, kcal/mol:

165.78

Dipole, Da:

3.55

IP(EA), eV:

 -8.17(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC3=C(C=C2)OC4=C3C=C(C=C4)C#N)N5C6=CC=CC=C6C7=C5C8=C(C=C7)C9=CC=CC=C9S8

DOS

IR

Vibrations