Geometry & MOs

Info

ID:

214510

PubChem CID:

85083138

Reduced:

SO4N5C29H29 (1)

Stoich.:

AB4C5D29E29 (1)

Weight, g/mol:

542.07203

ΔHf, kcal/mol:

-71.82

Dipole, Da:

4.48

IP(EA), eV:

 -8.7(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(6-bromo-15-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N5C=CC6=CC=CC=C65)NC3=O

DOS

IR

Vibrations