Geometry & MOs

Info

ID:

379050

PubChem CID:

134352170

Reduced:

SN5O8C48H61 (1)

Stoich.:

AB5C8D48E61 (1)

Weight, g/mol:

816.493819

ΔHf, kcal/mol:

-218.17

Dipole, Da:

11.67

IP(EA), eV:

 -7.06(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

6-[(2E)-2-[(2E)-2-[4-[4-(2-aminoethyl)phenoxy]-5-[(E)-2-[7-(5-carboxypentyl)-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-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)CCCCCC(=O)OC)(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