Geometry & MOs

Info

ID:	14662
PubChem CID:	417093
Reduced:	SN2O6C23H23 (1)
Stoich.:	AB2C6D23E23 (1)
Weight, g/mol:	455.127683
ΔH_f, kcal/mol:	-162.38
Dipole, Da:	5.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.950308
Charge, e:	1

Chem-info

IUPAC name:

7-[2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate

Drug info:

PubChemData

Smile

CC1=CC(=C(C2=C1C=CC=N2)O)C=CC3=[N+](C4=C(C=CC=C4O)C=C3)C.COS(=O)(=O)O

DOS

IR

Vibrations