2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate

C79H129N3O18PS+ — CID 160729336

About 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate

2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate (PubChem CID 160729336) has the molecular formula C79H129N3O18PS+ and a molecular weight of 1471.94 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate
• PubChem CID: 160729336
• Molecular Formula: C79H129N3O18PS+
• Molecular Weight: 1471.94 g/mol
• Exact Mass: 1470.87
• IUPAC Name: 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCC.CCO[P+](O)(O)OCCNC(=O)CCOCCOCCC(=O)N(CCCOc1ccc(OC)cc1C1Sc2ccccc2N(C)C1=O)CCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H52N3O14PS.C39H76O4/c1-4-56-58(47,48)57-22-16-41-37(44)14-20-50-24-25-51-21-15-38(45)43(18-23-52-30-11-13-34-35(27-30)55-28-54-34)17-7-19-53-33-12-10-29(49-3)26-31(33)39-40(46)42(2)32-8-5-6-9-36(32)59-39;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h5-6,8-13,26-27,39,47-48H,4,7,14-25,28H2,1-3H3;37H,4-36H2,1-3H3/p+1
• InChIKey: BPFUFKXVICDXQU-UHFFFAOYSA-O
• XLogP: 17.54
• TPSA: 245.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 61
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.94
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate?

The IUPAC name of 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate (CID 160729336) is 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate.

What is the SMILES notation for 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate?

The canonical SMILES for 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCC.CCO[P+](O)(O)OCCNC(=O)CCOCCOCCC(=O)N(CCCOc1ccc(OC)cc1C1Sc2ccccc2N(C)C1=O)CCOc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate?

The InChIKey is BPFUFKXVICDXQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H52N3O14PS.C39H76O4/c1-4-56-58(47,48)57-22-16-41-37(44)14-20-50-24-25-51-21-15-38(45)43(18-23-52-30-11-13-34-35(27-30)55-28-54-34)17-7-19-53-33-12-10-29(49-3)26-31(33)39-40(46)42(2)32-8-5-6-9-36(32)59-39;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h5-6,8-13,26-27,39,47-48H,4,7,14-25,28H2,1-3H3;37H,4-36H2,1-3H3/p+1.

What are the key properties of 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate?

2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate has a molecular weight of 1471.94 g/mol, XLogP of 17.54, 61 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[4-methoxy-2-(4-methyl-3-oxo-1,4-benzothiazin-2-yl)phenoxy]propyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy-ethoxy-dihydroxyphosphanium;2-octadecanoyloxypropyl octadecanoate is sourced from PubChem (CID 160729336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).