Geometry & MOs

Info

ID:

181827

PubChem CID:

76799445

Reduced:

SN2O2C44H53 (1)

Stoich.:

AB2C2D44E53 (1)

Weight, g/mol:

409.188923

ΔHf, kcal/mol:

-9.79

Dipole, Da:

5.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.090331

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCCCN1C2=CC=CC=C2C(C1=CC=C3CCCC(=C3S(=O)(=O)C4=CC=CC=C4)C=CC5=[N+](C6=CC=CC=C6C5(C)C)CCCC)(C)C

DOS

IR

Vibrations