Geometry & MOs

Info

ID:

141931

PubChem CID:

52954323

Reduced:

N4O5H27C29 (1)

Stoich.:

A4B5C27D29 (1)

Weight, g/mol:

537.213795

ΔHf, kcal/mol:

-87.29

Dipole, Da:

7.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.078395

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 7-(3-methoxypropyl)-2-oxo-6-(4-phenylbenzoyl)imino-7,9-diaza-1-azoniatricyclo[8.4.0.03,8]tetradeca-1(14),3,8,10,12-pentaene-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1C=C2C(=NC3=CC=CC=[N+]3C2=O)N(C1=NC(=O)C4=CC5=CC=CC=C5C=C4)CCCOC

DOS

IR

Vibrations