Geometry & MOs

Info

ID:

143714

PubChem CID:

53252474

Reduced:

N2S2O8C34H37 (1)

Stoich.:

A2B2C8D34E37 (1)

Weight, g/mol:

660.22128

ΔHf, kcal/mol:

-204.53

Dipole, Da:

3.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.371111

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;iodide

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

DOS

IR

Vibrations