Geometry & MOs

Info

ID:

132360

PubChem CID:

51348262

Reduced:

ClN3O8C27H40 (1)

Stoich.:

AB3C8D27E40 (1)

Weight, g/mol:

567.211784

ΔHf, kcal/mol:

-379.91

Dipole, Da:

6.57

IP(EA), eV:

 -9.44(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[9-[2-[(Z)-2-diazonio-1-hydroxyethenyl]-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)OC(=O)OCOC(=O)C

DOS

IR

Vibrations