disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate

C86H172N2Na2O16P2 — CID 20686028

IUPACdisodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)COP(=O)([O-])OCCCCCCCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C86H174N2O16P2.2Na/c1-7-13-19-25-29-33-35-39-41-49-57-65-83(89)87-79(75-97-73-69-81(63-55-47-23-17-11-5)103-85(91)67-59-51-43-37-31-27-21-15-9-3)77-101-105(93,94)99-71-61-53-45-46-54-62-72-100-106(95,96)102-78-80(88-84(90)66-58-50-42-40-36-34-30-26-20-14-8-2)76-98-74-70-82(64-56-48-24-18-12-6)104-86(92)68-60-52-44-38-32-28-22-16-10-4;;/h79-82,85-86,91-92H,7-78H2,1-6H3,(H,87,89)(H,88,90)(H,93,94)(H,95,96);;/q;2*+1/p-2
InChIKeySPPQDMRXVJSMBU-UHFFFAOYSA-L
MW1598.25 g/mol
LogP17.49
Rot. Bonds89

About disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate

disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate (PubChem CID 20686028) has the molecular formula C86H172N2Na2O16P2 and a molecular weight of 1598.25 g/mol. Its IUPAC name is disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate.

Molecular Properties

Compound Namedisodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate
PubChem CID20686028
Molecular FormulaC86H172N2Na2O16P2
Molecular Weight1598.25 g/mol
Exact Mass1597.20
IUPAC Namedisodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)COP(=O)([O-])OCCCCCCCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C86H174N2O16P2.2Na/c1-7-13-19-25-29-33-35-39-41-49-57-65-83(89)87-79(75-97-73-69-81(63-55-47-23-17-11-5)103-85(91)67-59-51-43-37-31-27-21-15-9-3)77-101-105(93,94)99-71-61-53-45-46-54-62-72-100-106(95,96)102-78-80(88-84(90)66-58-50-42-40-36-34-30-26-20-14-8-2)76-98-74-70-82(64-56-48-24-18-12-6)104-86(92)68-60-52-44-38-32-28-22-16-10-4;;/h79-82,85-86,91-92H,7-78H2,1-6H3,(H,87,89)(H,88,90)(H,93,94)(H,95,96);;/q;2*+1/p-2
InChIKeySPPQDMRXVJSMBU-UHFFFAOYSA-L
XLogP17.49
TPSA252.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds89
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.25
LogP ≤ 517.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate with MolForge

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Related Compounds

[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11136403
2-[[3-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 59968025
disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 140635407
2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate
CID 59968031
disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635402
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate
CID 59967988
disodium;2-[[8-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 159575637
disodium;2-[[10-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-10-oxodecanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 158960928
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635423
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 58455561
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

Frequently Asked Questions

What is the IUPAC name of disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate?
The IUPAC name of disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate (CID 20686028) is disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate.
What is the SMILES notation for disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate?
The canonical SMILES for disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate is CCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)COP(=O)([O-])OCCCCCCCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate?
The InChIKey is SPPQDMRXVJSMBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C86H174N2O16P2.2Na/c1-7-13-19-25-29-33-35-39-41-49-57-65-83(89)87-79(75-97-73-69-81(63-55-47-23-17-11-5)103-85(91)67-59-51-43-37-31-27-21-15-9-3)77-101-105(93,94)99-71-61-53-45-46-54-62-72-100-106(95,96)102-78-80(88-84(90)66-58-50-42-40-36-34-30-26-20-14-8-2)76-98-74-70-82(64-56-48-24-18-12-6)104-86(92)68-60-52-44-38-32-28-22-16-10-4;;/h79-82,85-86,91-92H,7-78H2,1-6H3,(H,87,89)(H,88,90)(H,93,94)(H,95,96);;/q;2*+1/p-2.
What are the key properties of disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate?
disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate has a molecular weight of 1598.25 g/mol, XLogP of 17.49, 89 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 20686028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).