Geometry & MOs

Info

ID:

173903

PubChem CID:

75696453

Reduced:

ON6C28H37 (1)

Stoich.:

AB6C28D37 (1)

Weight, g/mol:

454.318201

ΔHf, kcal/mol:

86.8

Dipole, Da:

5.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752542

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-[[4-(2-methoxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=CC(C(CC1CC2=NN=C(O2)C3=CC=CC=C3)C(C)C)C[NH+]4CCN(CC4)C5=NC=CC=N5

DOS

IR

Vibrations