pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate

C57H114N4O3 — CID 139547436

About pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate

pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate (PubChem CID 139547436) has the molecular formula C57H114N4O3 and a molecular weight of 903.56 g/mol. Its IUPAC name is pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate.

Molecular Properties

• Compound Name: pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate
• PubChem CID: 139547436
• Molecular Formula: C57H114N4O3
• Molecular Weight: 903.56 g/mol
• Exact Mass: 902.89
• IUPAC Name: pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate
• SMILES: CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC(=O)N1CCC(CCCN(CCCCCCCC)CCCC(=O)OCCCCC)CC1
• InChI: InChI=1S/C57H114N4O3/c1-6-11-16-20-24-28-32-44-59(45-33-29-25-21-17-12-7-2)52-53-60(46-34-30-26-22-18-13-8-3)49-42-56(62)61-50-40-55(41-51-61)38-36-47-58(43-31-27-23-19-14-9-4)48-37-39-57(63)64-54-35-15-10-5/h55H,6-54H2,1-5H3
• InChIKey: NKTJWEOUAQFDDA-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 56.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.56
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
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 pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate?

The IUPAC name of pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate (CID 139547436) is pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate.

What is the SMILES notation for pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate?

The canonical SMILES for pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC(=O)N1CCC(CCCN(CCCCCCCC)CCCC(=O)OCCCCC)CC1.

What is the InChIKey of pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate?

The InChIKey is NKTJWEOUAQFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N4O3/c1-6-11-16-20-24-28-32-44-59(45-33-29-25-21-17-12-7-2)52-53-60(46-34-30-26-22-18-13-8-3)49-42-56(62)61-50-40-55(41-51-61)38-36-47-58(43-31-27-23-19-14-9-4)48-37-39-57(63)64-54-35-15-10-5/h55H,6-54H2,1-5H3.

What are the key properties of pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate?

pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate has a molecular weight of 903.56 g/mol, XLogP of 15.43, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate is sourced from PubChem (CID 139547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).