sodium 3-amino-2,4,6-triiodobenzoate

C7H3I3NNaO2 — CID 23680393

IUPACsodium 3-amino-2,4,6-triiodobenzoate
SMILESNc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C7H4I3NO2.Na/c8-2-1-3(9)6(11)5(10)4(2)7(12)13;/h1H,11H2,(H,12,13);/q;+1/p-1
InChIKeyCTXRMWPLTDAHOR-UHFFFAOYSA-M
MW536.81 g/mol
LogP-1.55
Rot. Bonds1

About sodium 3-amino-2,4,6-triiodobenzoate

sodium 3-amino-2,4,6-triiodobenzoate (PubChem CID 23680393) has the molecular formula C7H3I3NNaO2 and a molecular weight of 536.81 g/mol. Its IUPAC name is sodium 3-amino-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namesodium 3-amino-2,4,6-triiodobenzoate
PubChem CID23680393
Molecular FormulaC7H3I3NNaO2
Molecular Weight536.81 g/mol
Exact Mass536.72
IUPAC Namesodium 3-amino-2,4,6-triiodobenzoate
SMILESNc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C7H4I3NO2.Na/c8-2-1-3(9)6(11)5(10)4(2)7(12)13;/h1H,11H2,(H,12,13);/q;+1/p-1
InChIKeyCTXRMWPLTDAHOR-UHFFFAOYSA-M
XLogP-1.55
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.81
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 3-amino-2,4,6-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-2,4,6-triiodobenzoate?
The IUPAC name of sodium 3-amino-2,4,6-triiodobenzoate (CID 23680393) is sodium 3-amino-2,4,6-triiodobenzoate.
What is the SMILES notation for sodium 3-amino-2,4,6-triiodobenzoate?
The canonical SMILES for sodium 3-amino-2,4,6-triiodobenzoate is Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3-amino-2,4,6-triiodobenzoate?
The InChIKey is CTXRMWPLTDAHOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4I3NO2.Na/c8-2-1-3(9)6(11)5(10)4(2)7(12)13;/h1H,11H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-amino-2,4,6-triiodobenzoate?
sodium 3-amino-2,4,6-triiodobenzoate has a molecular weight of 536.81 g/mol, XLogP of -1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-2,4,6-triiodobenzoate is sourced from PubChem (CID 23680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).