[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium

C83H170N4O17P2+2 — CID 59967998

About [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium

[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium (PubChem CID 59967998) has the molecular formula C83H170N4O17P2+2 and a molecular weight of 1558.23 g/mol. Its IUPAC name is [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium.

Molecular Properties

• Compound Name: [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium
• PubChem CID: 59967998
• Molecular Formula: C83H170N4O17P2+2
• Molecular Weight: 1558.23 g/mol
• Exact Mass: 1557.20
• IUPAC Name: [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium
• SMILES: CCCCCCCCCCCCCC(O)NC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)CO[P+](O)(O)OCCNC(=O)NCCO[P+](O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C83H169N4O17P2/c1-7-13-19-25-29-33-35-39-41-47-53-59-79(88)86-75(71-97-67-63-77(57-51-45-23-17-11-5)103-81(90)61-55-49-43-37-31-27-21-15-9-3)73-101-105(93,94)99-69-65-84-83(92)85-66-70-100-106(95,96)102-74-76(87-80(89)60-54-48-42-40-36-34-30-26-20-14-8-2)72-98-68-64-78(58-52-46-24-18-12-6)104-82(91)62-56-50-44-38-32-28-22-16-10-4/h75-80,86-89,93-96H,7-74H2,1-6H3,(H-,84,85,92)/q+1/p+1/t75?,76?,77-,78-,79?,80?/m1/s1
• InChIKey: GSFKJWJBVBNIGJ-ZXJHTGRSSA-O
• XLogP: 20.83
• TPSA: 294.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 86
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.23
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium?

The IUPAC name of [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium (CID 59967998) is [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium.

What is the SMILES notation for [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium?

The canonical SMILES for [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium is CCCCCCCCCCCCCC(O)NC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)CO[P+](O)(O)OCCNC(=O)NCCO[P+](O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium?

The InChIKey is GSFKJWJBVBNIGJ-ZXJHTGRSSA-O. The full InChI is InChI=1S/C83H169N4O17P2/c1-7-13-19-25-29-33-35-39-41-47-53-59-79(88)86-75(71-97-67-63-77(57-51-45-23-17-11-5)103-81(90)61-55-49-43-37-31-27-21-15-9-3)73-101-105(93,94)99-69-65-84-83(92)85-66-70-100-106(95,96)102-74-76(87-80(89)60-54-48-42-40-36-34-30-26-20-14-8-2)72-98-68-64-78(58-52-46-24-18-12-6)104-82(91)62-56-50-44-38-32-28-22-16-10-4/h75-80,86-89,93-96H,7-74H2,1-6H3,(H-,84,85,92)/q+1/p+1/t75?,76?,77-,78-,79?,80?/m1/s1.

What are the key properties of [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium?

[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium has a molecular weight of 1558.23 g/mol, XLogP of 20.83, 86 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium is sourced from PubChem (CID 59967998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).