Geometry & MOs

Info

ID:

297279

PubChem CID:

117614368

Reduced:

NO12C17H33 (1)

Stoich.:

AB12C17D33 (1)

Weight, g/mol:

984.238692

ΔHf, kcal/mol:

-534.09

Dipole, Da:

4.89

IP(EA), eV:

 -9.36(0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[(1E,3E,5Z)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-2,3-bis(4-sulfobutyl)isoindol-2-ium-5-sulfonic acid

Drug info:

PubChemData

Smile

CO[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@@H](OC2OCCOCCN)CO)O)O)CO)O)O

DOS

IR

Vibrations