Geometry & MOs

Info

ID:

395504

PubChem CID:

135025639

Reduced:

SO2N4C54H59 (1)

Stoich.:

AB2C4D54E59 (1)

Weight, g/mol:

648.35498

ΔHf, kcal/mol:

51.48

Dipole, Da:

2.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.260991

Charge, e:

 1

Chem-info

IUPAC name:

[6-(diethylamino)-9-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propyl]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)CCCSC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations