[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate

C48H91NO10 — CID 175626060

About [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate

[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate (PubChem CID 175626060) has the molecular formula C48H91NO10 and a molecular weight of 842.25 g/mol. Its IUPAC name is [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate.

Molecular Properties

• Compound Name: [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
• PubChem CID: 175626060
• Molecular Formula: C48H91NO10
• Molecular Weight: 842.25 g/mol
• Exact Mass: 841.66
• IUPAC Name: [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
• SMILES: CCCCCCCC(CCCCC)C(=O)OCCCCCC(=O)OCC(CN(CCO)CCO)OC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCC
• InChI: InChI=1S/C48H91NO10/c1-5-9-13-16-22-30-42(28-20-12-8-4)47(54)56-38-26-18-24-32-45(52)58-41-44(40-49(34-36-50)35-37-51)59-46(53)33-25-19-27-39-57-48(55)43(29-21-15-11-7-3)31-23-17-14-10-6-2/h42-44,50-51H,5-41H2,1-4H3
• InChIKey: NJXWVCREPJAQAY-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.25
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate?

The IUPAC name of [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate (CID 175626060) is [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate.

What is the SMILES notation for [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate?

The canonical SMILES for [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate is CCCCCCCC(CCCCC)C(=O)OCCCCCC(=O)OCC(CN(CCO)CCO)OC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCC.

What is the InChIKey of [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate?

The InChIKey is NJXWVCREPJAQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO10/c1-5-9-13-16-22-30-42(28-20-12-8-4)47(54)56-38-26-18-24-32-45(52)58-41-44(40-49(34-36-50)35-37-51)59-46(53)33-25-19-27-39-57-48(55)43(29-21-15-11-7-3)31-23-17-14-10-6-2/h42-44,50-51H,5-41H2,1-4H3.

What are the key properties of [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate?

[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate has a molecular weight of 842.25 g/mol, XLogP of 10.44, 44 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate is sourced from PubChem (CID 175626060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).