Geometry & MOs

Info

ID:

170762

PubChem CID:

75277290

Reduced:

ON14C50H51 (1)

Stoich.:

AB14C50D51 (1)

Weight, g/mol:

587.335916

ΔHf, kcal/mol:

332.09

Dipole, Da:

15.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.876550

Charge, e:

 1

Chem-info

IUPAC name:

[2-methyl-1-[1-[2-phenyl-1-[1-[2-phenyl-1-[1-(1-phenylethyl)triazol-4-yl]ethyl]triazol-4-yl]ethyl]triazol-4-yl]propyl]azanium

Drug info:

PubChemData

Smile

CNC(=O)C(CC1=CC=CC=C1)N2C=C(N=N2)C(CC3=CC=CC=C3)N4C=C(N=N4)C(CC5=CC=CC=C5)N6C=C(N=N6)C(CC7=CC=CC=C7)N8C=C(N=N8)C(CC9=CC=CC=C9)[NH3+]

DOS

IR

Vibrations