5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)

C18H24I3N3O13 — CID 88674054

IUPAC5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)C(O)CO.NC(=O)C(O)C(O)CO
InChIInChI=1S/C10H6I3NO5.2C4H9NO4/c1-2(15)14-8-6(12)3(9(16)17)5(11)4(7(8)13)10(18)19;2*5-4(9)3(8)2(7)1-6/h1H3,(H,14,15)(H,16,17)(H,18,19);2*2-3,6-8H,1H2,(H2,5,9)
InChIKeyHDJHBOWIZSORMF-UHFFFAOYSA-N
MW871.11 g/mol
LogP-2.77
Rot. Bonds9

About 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)

5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide) (PubChem CID 88674054) has the molecular formula C18H24I3N3O13 and a molecular weight of 871.11 g/mol. Its IUPAC name is 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide).

Molecular Properties

Compound Name5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
PubChem CID88674054
Molecular FormulaC18H24I3N3O13
Molecular Weight871.11 g/mol
Exact Mass870.84
IUPAC Name5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)C(O)CO.NC(=O)C(O)C(O)CO
InChIInChI=1S/C10H6I3NO5.2C4H9NO4/c1-2(15)14-8-6(12)3(9(16)17)5(11)4(7(8)13)10(18)19;2*5-4(9)3(8)2(7)1-6/h1H3,(H,14,15)(H,16,17)(H,18,19);2*2-3,6-8H,1H2,(H2,5,9)
InChIKeyHDJHBOWIZSORMF-UHFFFAOYSA-N
XLogP-2.77
TPSA311.26 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.11
LogP ≤ 5-2.77
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)?
The IUPAC name of 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide) (CID 88674054) is 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide).
What is the SMILES notation for 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)?
The canonical SMILES for 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide) is CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)C(O)CO.NC(=O)C(O)C(O)CO.
What is the InChIKey of 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)?
The InChIKey is HDJHBOWIZSORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6I3NO5.2C4H9NO4/c1-2(15)14-8-6(12)3(9(16)17)5(11)4(7(8)13)10(18)19;2*5-4(9)3(8)2(7)1-6/h1H3,(H,14,15)(H,16,17)(H,18,19);2*2-3,6-8H,1H2,(H2,5,9).
What are the key properties of 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)?
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide) has a molecular weight of 871.11 g/mol, XLogP of -2.77, 9 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide) is sourced from PubChem (CID 88674054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).