Geometry & MOs

Info

ID:

143713

PubChem CID:

53252473

Reduced:

KN2S2O8C34H35 (1)

Stoich.:

AB2C2D8E34F35 (1)

Weight, g/mol:

665.199134

ΔHf, kcal/mol:

-183.5

Dipole, Da:

27.18

IP(EA), eV:

 -8.64(-2.77)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

CC\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C3=C(/C(=C\C4=[N+](C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)[O-])CCC=C)/C3=O)O)CCC=C)C.[K+]

DOS

IR

Vibrations