Geometry & MOs

Info

ID:	133873
PubChem CID:	51605882
Reduced:	SN3O5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	410.0923
ΔH_f, kcal/mol:	-107.88
Dipole, Da:	3.66
IP(EA), eV:	-8.88(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-amino-6-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridin-3-yl-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

C[NH+](CC1OCCO1)CN2C(=O)/C(=C/C3=COC4=CC=CC=C4C3=O)/N=C2[S-]

DOS

IR

Vibrations