Geometry & MOs

Info

ID:	395505
PubChem CID:	135025640
Reduced:	O4N5C39H46 (1)
Stoich.:	A4B5C39D46 (1)
Weight, g/mol:	585.326323
ΔH_f, kcal/mol:	-77.39
Dipole, Da:	4.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.217391
Charge, e:	1

Chem-info

IUPAC name:

[6-(diethylamino)-9-[2-[4-(3-sulfanylpropyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)N5CCN(CC5)CCCN6C(=O)C=CC6=O

DOS

IR

Vibrations