3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide

C16H21I3N2O7 — CID 57040132

IUPAC3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESO=C(NCCO)c1c(I)cc(I)c(N(CC(O)CO)C(=O)C(CO)CO)c1I
InChIInChI=1S/C16H21I3N2O7/c17-10-3-11(18)14(13(19)12(10)15(27)20-1-2-22)21(4-9(26)7-25)16(28)8(5-23)6-24/h3,8-9,22-26H,1-2,4-7H2,(H,20,27)
InChIKeyWKPVKPXDMOMOPP-UHFFFAOYSA-N
MW734.06 g/mol
LogP-0.49
Rot. Bonds10

About 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide

3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide (PubChem CID 57040132) has the molecular formula C16H21I3N2O7 and a molecular weight of 734.06 g/mol. Its IUPAC name is 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
PubChem CID57040132
Molecular FormulaC16H21I3N2O7
Molecular Weight734.06 g/mol
Exact Mass733.85
IUPAC Name3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESO=C(NCCO)c1c(I)cc(I)c(N(CC(O)CO)C(=O)C(CO)CO)c1I
InChIInChI=1S/C16H21I3N2O7/c17-10-3-11(18)14(13(19)12(10)15(27)20-1-2-22)21(4-9(26)7-25)16(28)8(5-23)6-24/h3,8-9,22-26H,1-2,4-7H2,(H,20,27)
InChIKeyWKPVKPXDMOMOPP-UHFFFAOYSA-N
XLogP-0.49
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide (CID 57040132) is 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide is O=C(NCCO)c1c(I)cc(I)c(N(CC(O)CO)C(=O)C(CO)CO)c1I.
What is the InChIKey of 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The InChIKey is WKPVKPXDMOMOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I3N2O7/c17-10-3-11(18)14(13(19)12(10)15(27)20-1-2-22)21(4-9(26)7-25)16(28)8(5-23)6-24/h3,8-9,22-26H,1-2,4-7H2,(H,20,27).
What are the key properties of 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?
3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide has a molecular weight of 734.06 g/mol, XLogP of -0.49, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 57040132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).