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

C13H14I3N2O7P — CID 57292115

IUPAC2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCP(=O)(O)O)c1I
InChIInChI=1S/C13H14I3N2O7P/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H2,22,23,24)
InChIKeyGALMBBYNZYFQLC-UHFFFAOYSA-N
MW721.95 g/mol
LogP2.75
Rot. Bonds6

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

2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid (PubChem CID 57292115) has the molecular formula C13H14I3N2O7P and a molecular weight of 721.95 g/mol. Its IUPAC name is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid.

Molecular Properties

Compound Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
PubChem CID57292115
Molecular FormulaC13H14I3N2O7P
Molecular Weight721.95 g/mol
Exact Mass721.77
IUPAC Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCP(=O)(O)O)c1I
InChIInChI=1S/C13H14I3N2O7P/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H2,22,23,24)
InChIKeyGALMBBYNZYFQLC-UHFFFAOYSA-N
XLogP2.75
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.95
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid?
The IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid (CID 57292115) is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid.
What is the SMILES notation for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid?
The canonical SMILES for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCP(=O)(O)O)c1I.
What is the InChIKey of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid?
The InChIKey is GALMBBYNZYFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3N2O7P/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H2,22,23,24).
What are the key properties of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid?
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid has a molecular weight of 721.95 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid is sourced from PubChem (CID 57292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).