2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate

C₄₄H₈₈N₂O₄ — CID 168857954

About 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate

2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate (PubChem CID 168857954) has the molecular formula C₄₄H₈₈N₂O₄ and a molecular weight of 709.20 g/mol. Its IUPAC name is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
• PubChem CID: 168857954
• Molecular Formula: C₄₄H₈₈N₂O₄
• Molecular Weight: 709.20 g/mol
• Exact Mass: 708.67
• IUPAC Name: 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
• SMILES: CCCCCCCCCCCCOCC(O)CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN1CCCCC1
• InChI: InChI=1S/C44H88N2O4/c1-4-7-10-13-15-16-17-18-20-29-38-49-41-43(47)39-46(37-36-45-33-27-22-28-34-45)35-26-21-25-32-44(48)50-40-42(30-23-12-9-6-3)31-24-19-14-11-8-5-2/h42-43,47H,4-41H2,1-3H3
• InChIKey: VYLXLSQTGLEAAN-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.20
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?

The IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate (CID 168857954) is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate.

What is the SMILES notation for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?

The canonical SMILES for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate is CCCCCCCCCCCCOCC(O)CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN1CCCCC1.

What is the InChIKey of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?

The InChIKey is VYLXLSQTGLEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4/c1-4-7-10-13-15-16-17-18-20-29-38-49-41-43(47)39-46(37-36-45-33-27-22-28-34-45)35-26-21-25-32-44(48)50-40-42(30-23-12-9-6-3)31-24-19-14-11-8-5-2/h42-43,47H,4-41H2,1-3H3.

What are the key properties of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?

2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate has a molecular weight of 709.20 g/mol, XLogP of 11.51, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate is sourced from PubChem (CID 168857954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168857954 — identifiers, structure, computed properties (public domain)

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