Geometry & MOs

Info

ID:

191388

PubChem CID:

78141989

Reduced:

N2S2O17C57H64 (1)

Stoich.:

A2B2C17D57E64 (1)

Weight, g/mol:

1114.380291

ΔHf, kcal/mol:

-581.72

Dipole, Da:

17.65

IP(EA), eV:

 -8.7(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

3-[2-[2-[3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)COC3=C(C=C(C=C3)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCCS(=O)(=O)[O-])C=CC6=[N+](C7=CC=CC=C7C6(C)C)CCCS(=O)(=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations