Geometry & MOs

Info

ID:	1956
PubChem CID:	5421
Reduced:	NOC8H8 (3)
Stoich.:	ABC8D8 (3)
Weight, g/mol:	402.181767
ΔH_f, kcal/mol:	-44.36
Dipole, Da:	1.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.282117
Charge, e:	1

Chem-info

IUPAC name:

[9-(4-amino-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

Drug info:

PubChemData

Smile

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)N)C(=O)O

DOS

IR

Vibrations