Geometry & MOs

Info

ID:

379046

PubChem CID:

134352161

Reduced:

ClSN5O5C38H49 (1)

Stoich.:

ABC5D5E38F49 (1)

Weight, g/mol:

515.281574

ΔHf, kcal/mol:

-138.07

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.103968

Charge, e:

 2

Chem-info

IUPAC name:

(2E)-2-[(2E)-2-[4-chloro-1,1-dimethyl-5-[(E)-2-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3,7-trimethylpyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CC1(C2=C(N=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CN(C5=N4)CCCCS(=O)(=O)O)(C)C)/CN(C3)C)Cl)[N+](=CC=C2)CCCCCC(=O)O)C

DOS

IR

Vibrations