Geometry & MOs

Info

ID:

379047

PubChem CID:

134352166

Reduced:

ClN5C31H38 (1)

Stoich.:

AB5C31D38 (1)

Weight, g/mol:

715.386433

ΔHf, kcal/mol:

122.13

Dipole, Da:

3.69

IP(EA), eV:

 -7.57(-0.26)

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]-4-chloro-1,1-dimethyl-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)C)(C)C)/C[N+](C3)(C)C)Cl)[N+](=CC=C2)C)C

DOS

IR

Vibrations