sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate

C11H11I3NNaO2 — CID 23669441

IUPACsodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C11H12I3NO2.Na/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;/h4-5H,2-3,15H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyLEXZDSSHLHPSQC-UHFFFAOYSA-M
MW592.92 g/mol
LogP-0.59
Rot. Bonds4

About sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate

sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate (PubChem CID 23669441) has the molecular formula C11H11I3NNaO2 and a molecular weight of 592.92 g/mol. Its IUPAC name is sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate.

Molecular Properties

Compound Namesodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate
PubChem CID23669441
Molecular FormulaC11H11I3NNaO2
Molecular Weight592.92 g/mol
Exact Mass592.78
IUPAC Namesodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C11H12I3NO2.Na/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;/h4-5H,2-3,15H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyLEXZDSSHLHPSQC-UHFFFAOYSA-M
XLogP-0.59
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.92
LogP ≤ 5-0.59
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'}

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Related Compounds

Iopanoic Acid
CID 3735
Tyropanoate Sodium
CID 541384
Sodium Ipodate
CID 23671932
Tyropanic Acid
CID 5611
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Acetic acid, (3-amino-2,4,6-triiodophenyl)-
CID 18389
Butyric acid, 2-(3-amino-2,4,6-triiodophenyl)-
CID 30790
3-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid
CID 210852
Tyropanoate
CID 131884085
Hydrocinnamic acid, 3-acetamido-alpha-ethyl-2,4,6-triiodo-
CID 40001
7-(3-Amino-2,4,6-triiodophenyl)heptanoicacid
CID 2842938

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate?
The IUPAC name of sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate (CID 23669441) is sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate.
What is the SMILES notation for sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate?
The canonical SMILES for sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate is CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate?
The InChIKey is LEXZDSSHLHPSQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12I3NO2.Na/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;/h4-5H,2-3,15H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate?
sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate has a molecular weight of 592.92 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate is sourced from PubChem (CID 23669441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).