Geometry & MOs

Info

ID:

173543

PubChem CID:

75651564

Reduced:

N3O3C26H26 (1)

Stoich.:

A3B3C26D26 (1)

Weight, g/mol:

474.202896

ΔHf, kcal/mol:

-65.3

Dipole, Da:

4.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.328146

Charge, e:

 1

Chem-info

IUPAC name:

2-[(16,17-dimethoxy-19-oxo-1-aza-11-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(2-methylpropyl)propanamide

Drug info:

PubChemData

Smile

CC(C)CCNC(=O)C(C)OC1=CC2=C(C=C1)N3C4=C2C=C[NH+]=C4C5=CC=CC=C5C3=O

DOS

IR

Vibrations