Geometry & MOs

Info

ID:

15003

PubChem CID:

426821

Reduced:

SN7O8H33C36 (1)

Stoich.:

AB7C8D33E36 (1)

Weight, g/mol:

723.211132

ΔHf, kcal/mol:

40.2

Dipole, Da:

5.7

IP(EA), eV:

 -7.66(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

hydroxy-[4-[3-[hydroxy(oxo)azaniumyl]-4-[[4-[(1-methylpyridin-4-ylidene)amino]phenyl]carbamoyl]phenyl]imino-1-methylquinolin-6-yl]-oxoazanium;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)N=C4C=CN(C5=C4C=C(C=C5)[N+](=O)O)C)[N+](=O)O)C=C1

DOS

IR

Vibrations