3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide

C17H22I3N3O6 — CID 146606065

About 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide

3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide (PubChem CID 146606065) has the molecular formula C17H22I3N3O6 and a molecular weight of 745.09 g/mol. Its IUPAC name is 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
• PubChem CID: 146606065
• Molecular Formula: C17H22I3N3O6
• Molecular Weight: 745.09 g/mol
• Exact Mass: 744.86
• IUPAC Name: 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
• SMILES: CC(C)NC(=O)c1c(I)c(NC(=O)C(C)O)c(I)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C17H22I3N3O6/c1-6(2)21-16(28)9-11(18)10(17(29)22-8(4-24)5-25)13(20)14(12(9)19)23-15(27)7(3)26/h6-8,24-26H,4-5H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)
• InChIKey: ROHBJGMHEAKBGQ-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.09
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide (CID 146606065) is 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide is CC(C)NC(=O)c1c(I)c(NC(=O)C(C)O)c(I)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide?

The InChIKey is ROHBJGMHEAKBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3N3O6/c1-6(2)21-16(28)9-11(18)10(17(29)22-8(4-24)5-25)13(20)14(12(9)19)23-15(27)7(3)26/h6-8,24-26H,4-5H2,1-3H3,(H,21,28)(H,22,29)(H,23,27).

What are the key properties of 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide?

3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide has a molecular weight of 745.09 g/mol, XLogP of 1.04, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 146606065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).