Geometry & MOs

Info

ID:

125911

PubChem CID:

50943769

Reduced:

ClSO3H13C18 (1)

Stoich.:

ABC3D13E18 (1)

Weight, g/mol:

1533.524195

ΔHf, kcal/mol:

-19.89

Dipole, Da:

5.88

IP(EA), eV:

 -8.96(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 3

Chem-info

IUPAC name:

sodium;5-[(2E)-2-[(2E,4E,6E)-7-[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OC2=COC(=CC2=O)/C=C/C3=CSC=C3

DOS

IR

Vibrations