Geometry & MOs

Info

ID:

342824

PubChem CID:

127265987

Reduced:

NSF3O6C16H22 (1)

Stoich.:

ABC3D6E16F22 (1)

Weight, g/mol:

684.251223

ΔHf, kcal/mol:

-382.03

Dipole, Da:

2.88

IP(EA), eV:

 -8.62(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;3,5,7-trimethyl-2-[(3,5,7-trimethyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)methyl]-3aH-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC(C)(C)N1CC(C1)OC(=O)C2=CC=C(C=C2)OC.C(F)(F)(F)S(=O)(=O)O

DOS

IR

Vibrations