Geometry & MOs

Info

ID:

311180

PubChem CID:

126589777

Reduced:

N2O4C25H25 (2)

Stoich.:

A2B4C25D25 (2)

Weight, g/mol:

1048.530993

ΔHf, kcal/mol:

-142.0

Dipole, Da:

7.15

IP(EA), eV:

 -8.59(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-(2-cyclopentylpropan-2-yl)butanamide

Drug info:

PubChemData

Smile

CC(C)C(=O)CCCCOC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations