[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate

C18H22I3N3O8 — CID 54454791

IUPAC[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)COC(C)=O)c(I)c(C(=O)N(CCO)CC(O)CO)c1I
InChIInChI=1S/C18H22I3N3O8/c1-8(27)32-7-10(29)23-16-14(20)11(17(30)22-2)13(19)12(15(16)21)18(31)24(3-4-25)5-9(28)6-26/h9,25-26,28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
InChIKeyWXKSXWXWDXENPH-UHFFFAOYSA-N
MW789.10 g/mol
LogP0.15
Rot. Bonds10

About [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate

[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate (PubChem CID 54454791) has the molecular formula C18H22I3N3O8 and a molecular weight of 789.10 g/mol. Its IUPAC name is [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
PubChem CID54454791
Molecular FormulaC18H22I3N3O8
Molecular Weight789.10 g/mol
Exact Mass788.85
IUPAC Name[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)COC(C)=O)c(I)c(C(=O)N(CCO)CC(O)CO)c1I
InChIInChI=1S/C18H22I3N3O8/c1-8(27)32-7-10(29)23-16-14(20)11(17(30)22-2)13(19)12(15(16)21)18(31)24(3-4-25)5-9(28)6-26/h9,25-26,28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
InChIKeyWXKSXWXWDXENPH-UHFFFAOYSA-N
XLogP0.15
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.10
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate (CID 54454791) is [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate is CNC(=O)c1c(I)c(NC(=O)COC(C)=O)c(I)c(C(=O)N(CCO)CC(O)CO)c1I.
What is the InChIKey of [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate?
The InChIKey is WXKSXWXWDXENPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22I3N3O8/c1-8(27)32-7-10(29)23-16-14(20)11(17(30)22-2)13(19)12(15(16)21)18(31)24(3-4-25)5-9(28)6-26/h9,25-26,28H,3-7H2,1-2H3,(H,22,30)(H,23,29).
What are the key properties of [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate?
[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate has a molecular weight of 789.10 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 54454791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).