3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide

C13H15I3N2O5 — CID 141232602

IUPAC3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESO=C(CO)Nc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I
InChIInChI=1S/C13H15I3N2O5/c14-7-5-8(15)12(17-9(22)6-21)11(16)10(7)13(23)18(1-3-19)2-4-20/h5,19-21H,1-4,6H2,(H,17,22)
InChIKeyNSACMYFSJMJJSW-UHFFFAOYSA-N
MW659.98 g/mol
LogP0.86
Rot. Bonds7

About 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide

3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide (PubChem CID 141232602) has the molecular formula C13H15I3N2O5 and a molecular weight of 659.98 g/mol. Its IUPAC name is 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
PubChem CID141232602
Molecular FormulaC13H15I3N2O5
Molecular Weight659.98 g/mol
Exact Mass659.81
IUPAC Name3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESO=C(CO)Nc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I
InChIInChI=1S/C13H15I3N2O5/c14-7-5-8(15)12(17-9(22)6-21)11(16)10(7)13(23)18(1-3-19)2-4-20/h5,19-21H,1-4,6H2,(H,17,22)
InChIKeyNSACMYFSJMJJSW-UHFFFAOYSA-N
XLogP0.86
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.98
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide (CID 141232602) is 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide is O=C(CO)Nc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I.
What is the InChIKey of 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The InChIKey is NSACMYFSJMJJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3N2O5/c14-7-5-8(15)12(17-9(22)6-21)11(16)10(7)13(23)18(1-3-19)2-4-20/h5,19-21H,1-4,6H2,(H,17,22).
What are the key properties of 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide has a molecular weight of 659.98 g/mol, XLogP of 0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 141232602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).