Geometry & MOs

Info

ID:

219646

PubChem CID:

85164267

Reduced:

N4O6H23C27 (1)

Stoich.:

A4B6C23D27 (1)

Weight, g/mol:

535.12056

ΔHf, kcal/mol:

-116.45

Dipole, Da:

10.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.413153

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[(9-bromo-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]ethyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)C[N+]7=CC=CC=N7)O

DOS

IR

Vibrations