Geometry & MOs

Info

ID:

379045

PubChem CID:

134352159

Reduced:

ClO4N5C40H51 (1)

Stoich.:

AB4C5D40E51 (1)

Weight, g/mol:

722.314294

ΔHf, kcal/mol:

-101.06

Dipole, Da:

9.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.128067

Charge, e:

 1

Chem-info

IUPAC name:

6-[2-[(E)-2-[(5E)-4-chloro-5-[(2E)-2-[3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-2-ylidene]ethylidene]-1-methyl-2,6-dihydropyridin-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)/CN(C3)C)Cl)[N+](=CC=C2)CCCCCC(=O)O)C

DOS

IR

Vibrations