1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone

C65H127N5O3 — CID 146260772

About 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone

1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone (PubChem CID 146260772) has the molecular formula C65H127N5O3 and a molecular weight of 1026.76 g/mol. Its IUPAC name is 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone
• PubChem CID: 146260772
• Molecular Formula: C65H127N5O3
• Molecular Weight: 1026.76 g/mol
• Exact Mass: 1025.99
• IUPAC Name: 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone
• SMILES: C=C(CCCCCN(CCCCCCCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1)OC/C=C\CCCC
• InChI: InChI=1S/C65H127N5O3/c1-7-12-17-22-26-27-28-29-30-34-38-44-51-67(52-46-40-41-48-63(6)73-60-47-39-21-16-11-5)61-64(71)69-56-58-70(59-57-69)65(72)62-68(53-45-37-33-25-20-15-10-4)55-54-66(49-42-35-31-23-18-13-8-2)50-43-36-32-24-19-14-9-3/h39,47H,6-38,40-46,48-62H2,1-5H3/b47-39-
• InChIKey: JPYWBZVQOIEXJB-MIYFWIETSA-N
• XLogP: 17.35
• TPSA: 59.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.76
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone?

The IUPAC name of 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone (CID 146260772) is 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone.

What is the SMILES notation for 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone?

The canonical SMILES for 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone is C=C(CCCCCN(CCCCCCCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1)OC/C=C\CCCC.

What is the InChIKey of 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone?

The InChIKey is JPYWBZVQOIEXJB-MIYFWIETSA-N. The full InChI is InChI=1S/C65H127N5O3/c1-7-12-17-22-26-27-28-29-30-34-38-44-51-67(52-46-40-41-48-63(6)73-60-47-39-21-16-11-5)61-64(71)69-56-58-70(59-57-69)65(72)62-68(53-45-37-33-25-20-15-10-4)55-54-66(49-42-35-31-23-18-13-8-2)50-43-36-32-24-19-14-9-3/h39,47H,6-38,40-46,48-62H2,1-5H3/b47-39-.

What are the key properties of 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone?

1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone has a molecular weight of 1026.76 g/mol, XLogP of 17.35, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone is sourced from PubChem (CID 146260772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).