4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine

C70H141N5 — CID 175869570

About 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine

4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine (PubChem CID 175869570) has the molecular formula C70H141N5 and a molecular weight of 1052.93 g/mol. Its IUPAC name is 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine.

Molecular Properties

• Compound Name: 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
• PubChem CID: 175869570
• Molecular Formula: C70H141N5
• Molecular Weight: 1052.93 g/mol
• Exact Mass: 1052.12
• IUPAC Name: 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
• SMILES: CCCCC/C=C\CCCCCN(CCCCC/C=C\CCCCC)CCN1CCN(CCC(CNCCCCCCCCCCCC)N(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
• InChI: InChI=1S/C70H141N5/c1-6-11-16-21-26-31-36-41-46-51-57-71-69-70(75(60-54-49-44-39-34-29-24-19-14-9-4)61-55-50-45-40-35-30-25-20-15-10-5)56-62-73-64-67-74(68-65-73)66-63-72(58-52-47-42-37-32-27-22-17-12-7-2)59-53-48-43-38-33-28-23-18-13-8-3/h27-28,32-33,70-71H,6-26,29-31,34-69H2,1-5H3/b32-27-,33-28-
• InChIKey: OCTDCQJJECLXCM-KLYVQKLMSA-N
• XLogP: 20.71
• TPSA: 24.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 62
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.93
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine?

The IUPAC name of 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine (CID 175869570) is 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine.

What is the SMILES notation for 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine?

The canonical SMILES for 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine is CCCCC/C=C\CCCCCN(CCCCC/C=C\CCCCC)CCN1CCN(CCC(CNCCCCCCCCCCCC)N(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.

What is the InChIKey of 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine?

The InChIKey is OCTDCQJJECLXCM-KLYVQKLMSA-N. The full InChI is InChI=1S/C70H141N5/c1-6-11-16-21-26-31-36-41-46-51-57-71-69-70(75(60-54-49-44-39-34-29-24-19-14-9-4)61-55-50-45-40-35-30-25-20-15-10-5)56-62-73-64-67-74(68-65-73)66-63-72(58-52-47-42-37-32-27-22-17-12-7-2)59-53-48-43-38-33-28-23-18-13-8-3/h27-28,32-33,70-71H,6-26,29-31,34-69H2,1-5H3/b32-27-,33-28-.

What are the key properties of 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine?

4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine has a molecular weight of 1052.93 g/mol, XLogP of 20.71, 62 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine is sourced from PubChem (CID 175869570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).