Geometry & MOs

Info

ID:

398835

PubChem CID:

135035654

Reduced:

SN3O6C30H43 (1)

Stoich.:

AB3C6D30E43 (1)

Weight, g/mol:

574.295082

ΔHf, kcal/mol:

-179.98

Dipole, Da:

5.42

IP(EA), eV:

 -8.81(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(E)-2-[[17,18-dimethoxy-4-(4-methylphenyl)sulfonyl-4-azabicyclo[13.2.2]nonadeca-16,18-dien-15-yl]methoxy]-2-hydroxyethenediazonium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCCCCCCC3(C=C(C(CC2)C(=C3)OC)OC)CO/C(=C/[N+]#N)/[O-]

DOS

IR

Vibrations