Geometry & MOs

Info

ID:

379051

PubChem CID:

134352171

Reduced:

O5N6C49H64 (1)

Stoich.:

A5B6C49D64 (1)

Weight, g/mol:

706.388779

ΔHf, kcal/mol:

-73.35

Dipole, Da:

11.03

IP(EA), eV:

 -5.93(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-[2-[(E)-2-[(5E)-4-chloro-5-[(2E)-2-(3,3-dimethyl-6-pentylpyrrolo[2,3-f]quinolin-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)/C[N+](C3)(C)C)OC6=CC=C(C=C6)CCN)[N+](=CC=C2)CCCCCC(=O)O)C

DOS

IR

Vibrations