6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid

C17H19I3N2O6 — CID 18965979

IUPAC6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCCC(=O)O)c1I
InChIInChI=1S/C17H19I3N2O6/c1-8(23)21-15-12(18)11(13(19)16(14(15)20)22-9(2)24)17(27)28-7-5-3-4-6-10(25)26/h3-7H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyLJDIBKHDVCEULG-UHFFFAOYSA-N
MW728.06 g/mol
LogP4.22
Rot. Bonds9

About 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid

6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid (PubChem CID 18965979) has the molecular formula C17H19I3N2O6 and a molecular weight of 728.06 g/mol. Its IUPAC name is 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid
PubChem CID18965979
Molecular FormulaC17H19I3N2O6
Molecular Weight728.06 g/mol
Exact Mass727.84
IUPAC Name6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCCC(=O)O)c1I
InChIInChI=1S/C17H19I3N2O6/c1-8(23)21-15-12(18)11(13(19)16(14(15)20)22-9(2)24)17(27)28-7-5-3-4-6-10(25)26/h3-7H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyLJDIBKHDVCEULG-UHFFFAOYSA-N
XLogP4.22
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.06
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid?
The IUPAC name of 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid (CID 18965979) is 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid.
What is the SMILES notation for 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid?
The canonical SMILES for 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCCC(=O)O)c1I.
What is the InChIKey of 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid?
The InChIKey is LJDIBKHDVCEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19I3N2O6/c1-8(23)21-15-12(18)11(13(19)16(14(15)20)22-9(2)24)17(27)28-7-5-3-4-6-10(25)26/h3-7H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid?
6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid has a molecular weight of 728.06 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid is sourced from PubChem (CID 18965979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).