Geometry & MOs

Info

ID:

185918

PubChem CID:

77368900

Reduced:

SiS2N4O5C21H29 (1)

Stoich.:

AB2C4D5E21F29 (1)

Weight, g/mol:

816.343786

ΔHf, kcal/mol:

-95.41

Dipole, Da:

5.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753631

Charge, e:

 0

Chem-info

IUPAC name:

but-2-enedioate;3-methoxy-12-methylsulfonyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-12-ium

Drug info:

PubChemData

Smile

CC(C)(C)C1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CSC3=NN=CS3)O[Si](C)C

DOS

IR

Vibrations