Geometry & MOs

Info

ID:

326055

PubChem CID:

126686279

Reduced:

NOH17C26 (2)

Stoich.:

ABC17D26 (2)

Weight, g/mol:

399.207939

ΔHf, kcal/mol:

354.61

Dipole, Da:

3.79

IP(EA), eV:

 -7.89(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

7-methyl-8-[3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=C3C=CC4=C5C3=C(C=CC5=C(C=C4)N(C6=CC=CC=C6)C7=CC=CC8=C7OC9=C8C=CC#C9)C=C2)C1=CC=CC2C1OC1[C@H]2C=CC=C1

DOS

IR

Vibrations