Geometry & MOs

Info

ID:

132624

PubChem CID:

51387909

Reduced:

BrN3O5H19C25 (1)

Stoich.:

AB3C5D19E25 (1)

Weight, g/mol:

348.276336

ΔHf, kcal/mol:

-83.35

Dipole, Da:

2.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.098157

Charge, e:

 1

Chem-info

IUPAC name:

6-amino-7-hexyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradecane-5-carbonitrile

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)NC(=O)[C@H](CC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br)C(=O)C5=CC=CC=C5

DOS

IR

Vibrations