Geometry & MOs

Info

ID:

308814

PubChem CID:

126522796

Reduced:

NaN7O33C60H106 (1)

Stoich.:

AB7C33D60E106 (1)

Weight, g/mol:

749.293034

ΔHf, kcal/mol:

-1473.72

Dipole, Da:

26.29

IP(EA), eV:

 -8.5(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-[5-methoxysulfonyl-2-[(E,3E)-3-[3-(4-methoxysulfonylbutyl)-3-methyl-1-phenylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCOCCOCCOCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)[O-])NC(=O)COCCOCCOCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O.[Na+]

DOS

IR

Vibrations