(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate

C16H20I3NO4 — CID 3042623

IUPAC(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate
SMILESCCCCCCOC(=O)OCc1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C16H20I3NO4/c1-3-4-5-6-7-23-16(22)24-9-11-12(17)8-13(18)15(14(11)19)20-10(2)21/h8H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyZBGKRYZBUUXLKF-UHFFFAOYSA-N
MW671.05 g/mol
LogP5.69
Rot. Bonds8

About (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate

(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate (PubChem CID 3042623) has the molecular formula C16H20I3NO4 and a molecular weight of 671.05 g/mol. Its IUPAC name is (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate.

Molecular Properties

Compound Name(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate
PubChem CID3042623
Molecular FormulaC16H20I3NO4
Molecular Weight671.05 g/mol
Exact Mass670.85
IUPAC Name(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate
SMILESCCCCCCOC(=O)OCc1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C16H20I3NO4/c1-3-4-5-6-7-23-16(22)24-9-11-12(17)8-13(18)15(14(11)19)20-10(2)21/h8H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyZBGKRYZBUUXLKF-UHFFFAOYSA-N
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.05
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate?
The IUPAC name of (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate (CID 3042623) is (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate.
What is the SMILES notation for (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate?
The canonical SMILES for (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate is CCCCCCOC(=O)OCc1c(I)cc(I)c(NC(C)=O)c1I.
What is the InChIKey of (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate?
The InChIKey is ZBGKRYZBUUXLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20I3NO4/c1-3-4-5-6-7-23-16(22)24-9-11-12(17)8-13(18)15(14(11)19)20-10(2)21/h8H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate?
(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate has a molecular weight of 671.05 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate is sourced from PubChem (CID 3042623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).