Geometry & MOs

Info

ID:

440952

PubChem CID:

135232426

Reduced:

N3O3C28H32 (1)

Stoich.:

A3B3C28D32 (1)

Weight, g/mol:

489.238947

ΔHf, kcal/mol:

-73.59

Dipole, Da:

7.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.347061

Charge, e:

 1

Chem-info

IUPAC name:

[3-[2-(carboxymethoxy)ethoxy]-3,6-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,12,15,18,20-octaen-17-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+]3=C(C2(C)C)C4=CC5=C(C=C(C=C5)N6CCN(CC6)CC(=O)O)OC4CC3

DOS

IR

Vibrations