1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide

C18H24I3N3O7 — CID 118517212

IUPAC1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
SMILESCC(C)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C18H24I3N3O7/c1-7(2)16(29)24-15-13(20)10(17(30)22-8(3-25)4-26)12(19)11(14(15)21)18(31)23-9(5-27)6-28/h7-9,25-28H,3-6H2,1-2H3,(H,22,30)(H,23,31)(H,24,29)
InChIKeyNYQSBUDFRPOLPT-UHFFFAOYSA-N
MW775.12 g/mol
LogP0.26
Rot. Bonds10

About 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide

1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide (PubChem CID 118517212) has the molecular formula C18H24I3N3O7 and a molecular weight of 775.12 g/mol. Its IUPAC name is 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
PubChem CID118517212
Molecular FormulaC18H24I3N3O7
Molecular Weight775.12 g/mol
Exact Mass774.87
IUPAC Name1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
SMILESCC(C)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C18H24I3N3O7/c1-7(2)16(29)24-15-13(20)10(17(30)22-8(3-25)4-26)12(19)11(14(15)21)18(31)23-9(5-27)6-28/h7-9,25-28H,3-6H2,1-2H3,(H,22,30)(H,23,31)(H,24,29)
InChIKeyNYQSBUDFRPOLPT-UHFFFAOYSA-N
XLogP0.26
TPSA168.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.12
LogP ≤ 50.26
H-Bond Donors ≤ 57
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 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide (CID 118517212) is 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide is CC(C)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide?
The InChIKey is NYQSBUDFRPOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3N3O7/c1-7(2)16(29)24-15-13(20)10(17(30)22-8(3-25)4-26)12(19)11(14(15)21)18(31)23-9(5-27)6-28/h7-9,25-28H,3-6H2,1-2H3,(H,22,30)(H,23,31)(H,24,29).
What are the key properties of 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide?
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide has a molecular weight of 775.12 g/mol, XLogP of 0.26, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 118517212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).