Geometry & MOs

Info

ID:

215089

PubChem CID:

85084144

Reduced:

SN4O6C39H46 (1)

Stoich.:

AB4C6D39E46 (1)

Weight, g/mol:

699.321631

ΔHf, kcal/mol:

-132.52

Dipole, Da:

23.88

IP(EA), eV:

 -8.52(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)NCCN5C(=O)C=CC5=O)(C)C

DOS

IR

Vibrations