[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate

C83H174N6O15P2 — CID 20686030

About [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate

[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate (PubChem CID 20686030) has the molecular formula C83H174N6O15P2 and a molecular weight of 1558.28 g/mol. Its IUPAC name is [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
• PubChem CID: 20686030
• Molecular Formula: C83H174N6O15P2
• Molecular Weight: 1558.28 g/mol
• Exact Mass: 1557.25
• IUPAC Name: [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCC(O)NC(COCCC(CCCCCCC)NC(O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)NC(O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C83H174N6O15P2/c1-7-13-19-25-29-33-35-39-43-49-55-61-81(92)88-77(71-99-67-63-75(57-51-45-23-17-11-5)86-79(90)59-53-47-41-37-31-27-21-15-9-3)73-103-105(95,96)101-69-65-84-83(94)85-66-70-102-106(97,98)104-74-78(89-82(93)62-56-50-44-40-36-34-30-26-20-14-8-2)72-100-68-64-76(58-52-46-24-18-12-6)87-80(91)60-54-48-42-38-32-28-22-16-10-4/h75-82,86-93H,7-74H2,1-6H3,(H,95,96)(H,97,98)(H2,84,85,94)
• InChIKey: CIGLPIZFXUQRRH-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 300.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 88
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.28
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	12
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 [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate?

The IUPAC name of [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate (CID 20686030) is [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate.

What is the SMILES notation for [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate?

The canonical SMILES for [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate is CCCCCCCCCCCCCC(O)NC(COCCC(CCCCCCC)NC(O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)NC(O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate?

The InChIKey is CIGLPIZFXUQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H174N6O15P2/c1-7-13-19-25-29-33-35-39-43-49-55-61-81(92)88-77(71-99-67-63-75(57-51-45-23-17-11-5)86-79(90)59-53-47-41-37-31-27-21-15-9-3)73-103-105(95,96)101-69-65-84-83(94)85-66-70-102-106(97,98)104-74-78(89-82(93)62-56-50-44-40-36-34-30-26-20-14-8-2)72-100-68-64-76(58-52-46-24-18-12-6)87-80(91)60-54-48-42-38-32-28-22-16-10-4/h75-82,86-93H,7-74H2,1-6H3,(H,95,96)(H,97,98)(H2,84,85,94).

What are the key properties of [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate?

[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate has a molecular weight of 1558.28 g/mol, XLogP of 20.44, 88 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate is sourced from PubChem (CID 20686030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).