5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

C20H6Cl4I6N2O6 — CID 150736773

About 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (PubChem CID 150736773) has the molecular formula C20H6Cl4I6N2O6 and a molecular weight of 1273.51 g/mol. Its IUPAC name is 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

Molecular Properties

• Compound Name: 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
• PubChem CID: 150736773
• Molecular Formula: C20H6Cl4I6N2O6
• Molecular Weight: 1273.51 g/mol
• Exact Mass: 1271.32
• IUPAC Name: 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
• SMILES: CC(C(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)C(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
• InChI: InChI=1S/C20H6Cl4I6N2O6/c1-2(19(37)31-13-9(27)3(15(21)33)7(25)4(10(13)28)16(22)34)20(38)32-14-11(29)5(17(23)35)8(26)6(12(14)30)18(24)36/h2H,1H3,(H,31,37)(H,32,38)
• InChIKey: JSZGHINQSIMICA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.51
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?

The IUPAC name of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (CID 150736773) is 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

What is the SMILES notation for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?

The canonical SMILES for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is CC(C(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)C(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.

What is the InChIKey of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?

The InChIKey is JSZGHINQSIMICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6Cl4I6N2O6/c1-2(19(37)31-13-9(27)3(15(21)33)7(25)4(10(13)28)16(22)34)20(38)32-14-11(29)5(17(23)35)8(26)6(12(14)30)18(24)36/h2H,1H3,(H,31,37)(H,32,38).

What are the key properties of 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?

5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride has a molecular weight of 1273.51 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 150736773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).