Geometry & MOs

Info

ID:

379048

PubChem CID:

134352167

Reduced:

ClO4N5C41H54 (1)

Stoich.:

AB4C5D41E54 (1)

Weight, g/mol:

853.408435

ΔHf, kcal/mol:

9.79

Dipole, Da:

11.78

IP(EA), eV:

 -7.29(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 2

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]-1,1-dimethyl-4-(4-sulfophenoxy)-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-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)Cl)[N+](=CC=C2)CCCCCC(=O)O)C

DOS

IR

Vibrations