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

C22H10Cl4I6N2O6 — CID 151786236

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

5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (PubChem CID 151786236) has the molecular formula C22H10Cl4I6N2O6 and a molecular weight of 1301.57 g/mol. Its IUPAC name is 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

Molecular Properties

• Compound Name: 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
• PubChem CID: 151786236
• Molecular Formula: C22H10Cl4I6N2O6
• Molecular Weight: 1301.57 g/mol
• Exact Mass: 1299.36
• IUPAC Name: 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
• SMILES: O=C(CCCCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
• InChI: InChI=1S/C22H10Cl4I6N2O6/c23-19(37)7-11(27)8(20(24)38)14(30)17(13(7)29)33-5(35)3-1-2-4-6(36)34-18-15(31)9(21(25)39)12(28)10(16(18)32)22(26)40/h1-4H2,(H,33,35)(H,34,36)
• InChIKey: RVQWKSZZWPFNAD-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.57
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (CID 151786236) is 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

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

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

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

The InChIKey is RVQWKSZZWPFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4I6N2O6/c23-19(37)7-11(27)8(20(24)38)14(30)17(13(7)29)33-5(35)3-1-2-4-6(36)34-18-15(31)9(21(25)39)12(28)10(16(18)32)22(26)40/h1-4H2,(H,33,35)(H,34,36).

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

5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride has a molecular weight of 1301.57 g/mol, XLogP of 8.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 151786236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).