Geometry & MOs

Info

ID:	5797
PubChem CID:	13806
Reduced:	ClN2O3C28H31 (1)
Stoich.:	AB2C3D28E31 (1)
Weight, g/mol:	478.202321
ΔH_f, kcal/mol:	-92.99
Dipole, Da:	9.6
IP(EA), eV:	-8.14(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride

Drug info:

PubChemData

Smile

CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]

DOS

IR

Vibrations