5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide

C18H24I3N3O8 — CID 22797296

About 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide

5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide (PubChem CID 22797296) has the molecular formula C18H24I3N3O8 and a molecular weight of 791.11 g/mol. Its IUPAC name is 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide
• PubChem CID: 22797296
• Molecular Formula: C18H24I3N3O8
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.87
• IUPAC Name: 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I
• InChI: InChI=1S/C18H24I3N3O8/c1-6(26)23-14-12(20)9(17(31)22-2)11(19)10(13(14)21)18(32)24(3)4-7(27)15(29)16(30)8(28)5-25/h7-8,15-16,25,27-30H,4-5H2,1-3H3,(H,22,31)(H,23,26)/t7-,8+,15+,16+/m0/s1
• InChIKey: DVDIUFCTSCFUQN-POVIXMMNSA-N
• XLogP: -0.67
• TPSA: 179.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.11
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide (CID 22797296) is 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide is CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I.

What is the InChIKey of 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide?

The InChIKey is DVDIUFCTSCFUQN-POVIXMMNSA-N. The full InChI is InChI=1S/C18H24I3N3O8/c1-6(26)23-14-12(20)9(17(31)22-2)11(19)10(13(14)21)18(32)24(3)4-7(27)15(29)16(30)8(28)5-25/h7-8,15-16,25,27-30H,4-5H2,1-3H3,(H,22,31)(H,23,26)/t7-,8+,15+,16+/m0/s1.

What are the key properties of 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide?

5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide has a molecular weight of 791.11 g/mol, XLogP of -0.67, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 22797296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).