Geometry & MOs

Info

ID:	401784
PubChem CID:	135052559
Reduced:	N2S3O4H14C17 (1)
Stoich.:	A2B3C4D14E17 (1)
Weight, g/mol:	239.154824
ΔH_f, kcal/mol:	-55.44
Dipole, Da:	5.31
IP(EA), eV:	-8.82(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(2-methylbutan-2-yl)-4-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9(13),10-hexaene

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OC2=NC3=S(S2)SC(=N3)OC4=CC=C(C=C4)OC

DOS

IR

Vibrations