5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C14H14I3NO8 — CID 160687485

IUPAC5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCN(CC(O)CO)C(=O)COc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C14H14I3NO8/c1-18(2-5(20)3-19)6(21)4-26-12-10(16)7(13(22)23)9(15)8(11(12)17)14(24)25/h5,19-20H,2-4H2,1H3,(H,22,23)(H,24,25)
InChIKeyROYMDIZBBHRJLG-UHFFFAOYSA-N
MW704.98 g/mol
LogP1.09
Rot. Bonds8

About 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 160687485) has the molecular formula C14H14I3NO8 and a molecular weight of 704.98 g/mol. Its IUPAC name is 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID160687485
Molecular FormulaC14H14I3NO8
Molecular Weight704.98 g/mol
Exact Mass704.79
IUPAC Name5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCN(CC(O)CO)C(=O)COc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C14H14I3NO8/c1-18(2-5(20)3-19)6(21)4-26-12-10(16)7(13(22)23)9(15)8(11(12)17)14(24)25/h5,19-20H,2-4H2,1H3,(H,22,23)(H,24,25)
InChIKeyROYMDIZBBHRJLG-UHFFFAOYSA-N
XLogP1.09
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.98
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-methylamino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 59413937
5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 150667538
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
CID 141409901
N-(2,3-dihydroxypropyl)-N-methylcarbamoyl iodide
CID 154525602
ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
CID 123591302
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid
CID 88739679
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-(2-carboxyethylselanyl)propanoic acid
CID 88741950
3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
CID 76966590
3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
CID 151425564
2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 13453814
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 134585009

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 160687485) is 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid is CN(CC(O)CO)C(=O)COc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is ROYMDIZBBHRJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3NO8/c1-18(2-5(20)3-19)6(21)4-26-12-10(16)7(13(22)23)9(15)8(11(12)17)14(24)25/h5,19-20H,2-4H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 704.98 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 160687485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).