Geometry & MOs

Info

ID:

435063

PubChem CID:

135179428

Reduced:

SO8N9C65H85 (1)

Stoich.:

AB8C9D65E85 (1)

Weight, g/mol:

909.452408

ΔHf, kcal/mol:

-286.85

Dipole, Da:

6.05

IP(EA), eV:

 -8.28(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[N-[1-[1-[2-[2-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]ethyl]anilino]but-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=CN(C3=CC(=C2)C4=CC=C(C=C4)CN5CCN(CC5)CCOCCCOCCCOCC(=O)NC(C(=O)N6CCC[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)C(C)(C)C)C9CCCC9)C

DOS

IR

Vibrations