Geometry & MOs

Info

ID:

220025

PubChem CID:

85165158

Reduced:

N2S2O7C33H34 (1)

Stoich.:

A2B2C7D33E34 (1)

Weight, g/mol:

477.184804

ΔHf, kcal/mol:

-124.5

Dipole, Da:

6.24

IP(EA), eV:

 -8.2(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1,2,3-trimethoxy-7-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one

Drug info:

PubChemData

Smile

C[N+]1=CC=C(C=C1)C=NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)SC)OC)OC)OC.C1=CC=C(C=C1)S(=O)(=O)[O-]

DOS

IR

Vibrations