Geometry & MOs

Info

ID:

215088

PubChem CID:

85084143

Reduced:

SN7O8C33H43 (1)

Stoich.:

AB7C8D33E43 (1)

Weight, g/mol:

698.313806

ΔHf, kcal/mol:

-148.76

Dipole, Da:

2.21

IP(EA), eV:

 -8.66(-2.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CC1=CN=CN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NC(CC3CCCCC3)C(CCSC4=CC=CC=N4)O

DOS

IR

Vibrations