Geometry & MOs

Info

ID:

379049

PubChem CID:

134352168

Reduced:

SN5O8C47H59 (1)

Stoich.:

AB5C8D47E59 (1)

Weight, g/mol:

867.424085

ΔHf, kcal/mol:

-120.58

Dipole, Da:

11.66

IP(EA), eV:

 -7.36(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

6-[2-[(E)-2-[(5E)-5-[(2E)-2-[7-(6-methoxy-6-oxohexyl)-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene]ethylidene]-1,1-dimethyl-4-(4-sulfophenoxy)-2,6-dihydropyridin-1-ium-3-yl]ethenyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(N=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CN(C5=N4)CCCCCC(=O)O)(C)C)/C[N+](C3)(C)C)OC6=CC=C(C=C6)S(=O)(=O)O)[N+](=CC=C2)CCCCCC(=O)O)C

DOS

IR

Vibrations