Geometry & MOs

Info

ID:

164870

PubChem CID:

74462564

Reduced:

O2N3C22H36 (1)

Stoich.:

A2B3C22D36 (1)

Weight, g/mol:

518.27673

ΔHf, kcal/mol:

-90.83

Dipole, Da:

5.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755110

Charge, e:

 1

Chem-info

IUPAC name:

diethyl-[3-[[2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzoyl]amino]propyl]azanium

Drug info:

PubChemData

Smile

CCC(C)N(CC(=O)NC1=CC=CC(=C1C)C)C(=O)C[NH+]2CCCCC2C

DOS

IR

Vibrations