disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate

C88H174N4Na2O17P2 — CID 20685990

About disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate

disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate (PubChem CID 20685990) has the molecular formula C88H174N4Na2O17P2 and a molecular weight of 1668.30 g/mol. Its IUPAC name is disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate
• PubChem CID: 20685990
• Molecular Formula: C88H174N4Na2O17P2
• Molecular Weight: 1668.30 g/mol
• Exact Mass: 1667.21
• IUPAC Name: disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate
• SMILES: CCCCCCCCCCCCCCCN(C(C)=O)C(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)N(CCCCCCCCCCCCCC)C(C)=O.[Na+].[Na+]
• InChI: InChI=1S/C88H176N4O17P2.2Na/c1-9-15-21-27-31-35-37-39-41-45-49-55-61-71-92(81(8)94)83(77-103-73-67-85(63-57-51-26-20-14-6)109-87(96)65-59-53-47-43-34-30-24-18-12-4)79-107-111(100,101)105-75-69-90-88(97)89-68-74-104-110(98,99)106-78-82(91(80(7)93)70-60-54-48-44-40-38-36-32-28-22-16-10-2)76-102-72-66-84(62-56-50-25-19-13-5)108-86(95)64-58-52-46-42-33-29-23-17-11-3;;/h82-86,95H,9-79H2,1-8H3,(H,98,99)(H,100,101)(H2,89,90,97);;/q;2*+1/p-2
• InChIKey: XAFUVRBYKHPQET-UHFFFAOYSA-L
• XLogP: 16.51
• TPSA: 273.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 88
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.30
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate?

The IUPAC name of disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate (CID 20685990) is disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate.

What is the SMILES notation for disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate?

The canonical SMILES for disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate is CCCCCCCCCCCCCCCN(C(C)=O)C(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)N(CCCCCCCCCCCCCC)C(C)=O.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate?

The InChIKey is XAFUVRBYKHPQET-UHFFFAOYSA-L. The full InChI is InChI=1S/C88H176N4O17P2.2Na/c1-9-15-21-27-31-35-37-39-41-45-49-55-61-71-92(81(8)94)83(77-103-73-67-85(63-57-51-26-20-14-6)109-87(96)65-59-53-47-43-34-30-24-18-12-4)79-107-111(100,101)105-75-69-90-88(97)89-68-74-104-110(98,99)106-78-82(91(80(7)93)70-60-54-48-44-40-38-36-32-28-22-16-10-2)76-102-72-66-84(62-56-50-25-19-13-5)108-86(95)64-58-52-46-42-33-29-23-17-11-3;;/h82-86,95H,9-79H2,1-8H3,(H,98,99)(H,100,101)(H2,89,90,97);;/q;2*+1/p-2.

What are the key properties of disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate?

disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate has a molecular weight of 1668.30 g/mol, XLogP of 16.51, 88 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate is sourced from PubChem (CID 20685990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).