Geometry & MOs

Info

ID:

161288

PubChem CID:

57391267

Reduced:

NO6C18H20 (2)

Stoich.:

AB6C18D20 (2)

Weight, g/mol:

2666.2446

ΔHf, kcal/mol:

-462.75

Dipole, Da:

7.0

IP(EA), eV:

 -8.77(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;5-[acetyl(methyl)amino]-3-N-[2-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-oxoethyl]-2,4,6-triiodo-1-N-methylbenzene-1,3-dicarboxamide;2-[[3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-2,4,6-triiodobenzoyl]amino]ethanolate;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1C3=C(C\4=C(C(=C(C(=O)/C4=C\N[C@H](C(=O)O)CO)O)C(C)C)C=C3C)O)O)/C(=C/N[C@H](C(=O)O)CO)/C(=O)C(=C2C(C)C)O

DOS

IR

Vibrations