[3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium

C85H170N4O18P2+2 — CID 20685923

About [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium

[3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium (PubChem CID 20685923) has the molecular formula C85H170N4O18P2+2 and a molecular weight of 1598.25 g/mol. Its IUPAC name is [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium.

Molecular Properties

• Compound Name: [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium
• PubChem CID: 20685923
• Molecular Formula: C85H170N4O18P2+2
• Molecular Weight: 1598.25 g/mol
• Exact Mass: 1597.20
• IUPAC Name: [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium
• SMILES: CCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)CO[P+](O)(O)OCCNC(=O)CC(=O)NCCO[P+](O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C85H168N4O18P2/c1-7-13-19-25-29-33-35-39-41-47-53-59-80(90)88-76(72-100-67-63-78(57-51-45-23-17-11-5)106-84(94)61-55-49-43-37-31-27-21-15-9-3)74-104-108(96,97)102-69-65-86-82(92)71-83(93)87-66-70-103-109(98,99)105-75-77(89-81(91)60-54-48-42-40-36-34-30-26-20-14-8-2)73-101-68-64-79(58-52-46-24-18-12-6)107-85(95)62-56-50-44-38-32-28-22-16-10-4/h76-80,88,90,96-99H,7-75H2,1-6H3,(H-2,86,87,89,91,92,93)/p+2
• InChIKey: XEJXRVPXGRUSNF-UHFFFAOYSA-P
• XLogP: 20.36
• TPSA: 308.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 87
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.25
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium?

The IUPAC name of [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium (CID 20685923) is [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium.

What is the SMILES notation for [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium?

The canonical SMILES for [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium is CCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)CO[P+](O)(O)OCCNC(=O)CC(=O)NCCO[P+](O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.

What is the InChIKey of [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium?

The InChIKey is XEJXRVPXGRUSNF-UHFFFAOYSA-P. The full InChI is InChI=1S/C85H168N4O18P2/c1-7-13-19-25-29-33-35-39-41-47-53-59-80(90)88-76(72-100-67-63-78(57-51-45-23-17-11-5)106-84(94)61-55-49-43-37-31-27-21-15-9-3)74-104-108(96,97)102-69-65-86-82(92)71-83(93)87-66-70-103-109(98,99)105-75-77(89-81(91)60-54-48-42-40-36-34-30-26-20-14-8-2)73-101-68-64-79(58-52-46-24-18-12-6)107-85(95)62-56-50-44-38-32-28-22-16-10-4/h76-80,88,90,96-99H,7-75H2,1-6H3,(H-2,86,87,89,91,92,93)/p+2.

What are the key properties of [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium?

[3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium has a molecular weight of 1598.25 g/mol, XLogP of 20.36, 87 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium is sourced from PubChem (CID 20685923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).