Geometry & MOs

Info

ID:

379044

PubChem CID:

134352156

Reduced:

ClN3O4C50H57 (1)

Stoich.:

AB3C4D50E57 (1)

Weight, g/mol:

700.362958

ΔHf, kcal/mol:

-108.72

Dipole, Da:

4.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.332510

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2E)-2-[(2E)-2-[5-[(E)-2-[7-(5-carboxypentyl)-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-4-chloro-1-methyl-2,6-dihydropyridin-3-ylidene]ethylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)O)/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCCCCC(=O)O)C=CC7=CC=CC=C76)(C)C)/CN(C4)C)Cl)C

DOS

IR

Vibrations