Geometry & MOs

Info

ID:	427332
PubChem CID:	135157243
Reduced:	PF2N4O7C26H29 (1)
Stoich.:	AB2C4D7E26F29 (1)
Weight, g/mol:	509.222252
ΔH_f, kcal/mol:	-366.94
Dipole, Da:	6.29
IP(EA), eV:	-8.39(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

amino-[6-[amino(butyl)amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-butylazanium

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2[C@@H](C(C(O2)N3C=CC(=NC3=C)N)(F)F)O)OC4=CC=CC=C4

DOS

IR

Vibrations