Geometry & MOs

Info

ID:

379052

PubChem CID:

134352172

Reduced:

ClO2N5C43H53 (1)

Stoich.:

AB2C5D43E53 (1)

Weight, g/mol:

731.363589

ΔHf, kcal/mol:

-5.06

Dipole, Da:

7.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.014848

Charge, e:

 2

Chem-info

IUPAC name:

4-[(2E)-2-[(2E)-2-[1-but-3-ynyl-4-chloro-5-[(E)-2-(3,3-dimethyl-7-pentylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-1-methyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCCCCN1C=CC=C2C1=CC=C3C2=N/C(=C/C=C/4\CN(CC(=C4Cl)/C=C/C5=NC6=C(C5(C)C)C=CC=[N+]6CCCCCC(=O)O)C)/C3(C)C

DOS

IR

Vibrations