Geometry & MOs

Info

ID:

220024

PubChem CID:

85165156

Reduced:

N2O7C38H38 (1)

Stoich.:

A2B7C38D38 (1)

Weight, g/mol:

634.180744

ΔHf, kcal/mol:

-167.55

Dipole, Da:

4.42

IP(EA), eV:

 -8.54(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzenesulfonate;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

CC1(OC2C(N(C(=O)N(C(C2O1)CC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC8=C(C=C7)OCO8)C

DOS

IR

Vibrations