Geometry & MOs

Info

ID:

219944

PubChem CID:

85165072

Reduced:

O5N6C35H35 (1)

Stoich.:

A5B6C35D35 (1)

Weight, g/mol:

620.428819

ΔHf, kcal/mol:

-82.19

Dipole, Da:

2.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.903086

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[6-oxo-6-[3-[6-oxo-6-(3-pentyloxiran-2-yl)hexyl]oxiran-2-yl]hexyl]oxiran-2-yl]-6-(2,2,6-trimethyl-1,3-dioxan-4-yl)hexan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(CC1C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3)N4C=NC5=C(N=C[N+](=C54)C(=O)C6=CC=CC=C6)N

DOS

IR

Vibrations