2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

C₅₅H₁₀₅N₅O₄ — CID 139882757

About 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 139882757) has the molecular formula C₅₅H₁₀₅N₅O₄ and a molecular weight of 900.48 g/mol. Its IUPAC name is 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
• PubChem CID: 139882757
• Molecular Formula: C₅₅H₁₀₅N₅O₄
• Molecular Weight: 900.48 g/mol
• Exact Mass: 899.82
• IUPAC Name: 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1CCN(C2CCN(CCCN(C)C)CC2)CC1
• InChI: InChI=1S/C55H105N5O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-54(61)63-50-48-60(56-52-38-46-59(47-39-52)53-40-44-58(45-41-53)43-35-42-57(3)4)49-51-64-55(62)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,52-53,56H,5-18,23-51H2,1-4H3/b21-19-,22-20-
• InChIKey: ZPHPQJIKOPOKKK-WRBBJXAJSA-N
• XLogP: 12.83
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.48
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The IUPAC name of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 139882757) is 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

What is the SMILES notation for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The canonical SMILES for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1CCN(C2CCN(CCCN(C)C)CC2)CC1.

What is the InChIKey of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The InChIKey is ZPHPQJIKOPOKKK-WRBBJXAJSA-N. The full InChI is InChI=1S/C55H105N5O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-54(61)63-50-48-60(56-52-38-46-59(47-39-52)53-40-44-58(45-41-53)43-35-42-57(3)4)49-51-64-55(62)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,52-53,56H,5-18,23-51H2,1-4H3/b21-19-,22-20-.

What are the key properties of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?

2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 900.48 g/mol, XLogP of 12.83, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139882757 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.