Geometry & MOs

Info

ID:

125642

PubChem CID:

50930841

Reduced:

KS2N4O14C43H49 (1)

Stoich.:

AB2C4D14E43F49 (1)

Weight, g/mol:

532.201851

ΔHf, kcal/mol:

-473.78

Dipole, Da:

33.13

IP(EA), eV:

 -8.39(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N'-[(Z)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)ON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)C.[K+]

DOS

IR

Vibrations