Geometry & MOs

Info

ID:

193665

PubChem CID:

78421962

Reduced:

BrN5O6H16C18 (1)

Stoich.:

AB5C6D16E18 (1)

Weight, g/mol:

524.196765

ΔHf, kcal/mol:

-16.05

Dipole, Da:

27.69

IP(EA), eV:

 -7.91(-3.02)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]-N'-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=[NH+]1)OCC(=O)NN=CC2=C(C(=CC(=C2)[N+](=O)[O-])Br)[O-])C#N)COC

DOS

IR

Vibrations