[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide

C40H45BrCl6N3O9P — CID 162005172

About [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide

[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide (PubChem CID 162005172) has the molecular formula C40H45BrCl6N3O9P and a molecular weight of 1035.41 g/mol. Its IUPAC name is [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
• PubChem CID: 162005172
• Molecular Formula: C40H45BrCl6N3O9P
• Molecular Weight: 1035.41 g/mol
• Exact Mass: 1031.02
• IUPAC Name: [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
• SMILES: O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.[Br-]
• InChI: InChI=1S/C40H44Cl6N3O9P.BrH/c41-34(42)37(53)47-22-20-32(51)56-25-40(27-58-39(55)36(45)46,26-57-33(52)21-23-48-38(54)35(43)44)49-31(50)19-11-4-12-24-59(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30;/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54);1H
• InChIKey: DQKOVIREGGQEJK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 166.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1035.41
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?

The IUPAC name of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide (CID 162005172) is [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide.

What is the SMILES notation for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?

The canonical SMILES for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide is O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.[Br-].

What is the InChIKey of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?

The InChIKey is DQKOVIREGGQEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl6N3O9P.BrH/c41-34(42)37(53)47-22-20-32(51)56-25-40(27-58-39(55)36(45)46,26-57-33(52)21-23-48-38(54)35(43)44)49-31(50)19-11-4-12-24-59(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30;/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54);1H.

What are the key properties of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?

[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide has a molecular weight of 1035.41 g/mol, XLogP of 2.45, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide is sourced from PubChem (CID 162005172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).