5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C12H12I3NO6 — CID 175542639

IUPAC5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCOC(C)(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OC
InChIInChI=1S/C12H12I3NO6/c1-12(21-2,22-3)16-9-7(14)4(10(17)18)6(13)5(8(9)15)11(19)20/h16H,1-3H3,(H,17,18)(H,19,20)
InChIKeyCLSXZRQXGJRIFZ-UHFFFAOYSA-N
MW646.94 g/mol
LogP3.28
Rot. Bonds6

About 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 175542639) has the molecular formula C12H12I3NO6 and a molecular weight of 646.94 g/mol. Its IUPAC name is 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID175542639
Molecular FormulaC12H12I3NO6
Molecular Weight646.94 g/mol
Exact Mass646.78
IUPAC Name5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCOC(C)(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OC
InChIInChI=1S/C12H12I3NO6/c1-12(21-2,22-3)16-9-7(14)4(10(17)18)6(13)5(8(9)15)11(19)20/h16H,1-3H3,(H,17,18)(H,19,20)
InChIKeyCLSXZRQXGJRIFZ-UHFFFAOYSA-N
XLogP3.28
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.94
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 150214278
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 20575081
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 175525145
3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
CID 161050500
3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
CID 22754098
5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 151942624
4-acetyl-2,3,5,6-tetraiodobenzoic acid
CID 138751887
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933
3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 151716217

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 175542639) is 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is COC(C)(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OC.
What is the InChIKey of 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is CLSXZRQXGJRIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I3NO6/c1-12(21-2,22-3)16-9-7(14)4(10(17)18)6(13)5(8(9)15)11(19)20/h16H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 646.94 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175542639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).