2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate

C46H85N3O2 — CID 163284814

About 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate

2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 163284814) has the molecular formula C46H85N3O2 and a molecular weight of 712.20 g/mol. Its IUPAC name is 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

• Compound Name: 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
• PubChem CID: 163284814
• Molecular Formula: C46H85N3O2
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.66
• IUPAC Name: 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCN1CCN(C)CC1
• InChI: InChI=1S/C46H85N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-48(44-45-51-46(50)36-39-49-42-40-47(3)41-43-49)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: OVVLEZAQIGEEPO-QYCRHRGJSA-N
• XLogP: 12.10
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
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 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate?

The IUPAC name of 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate (CID 163284814) is 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate.

What is the SMILES notation for 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate?

The canonical SMILES for 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCN1CCN(C)CC1.

What is the InChIKey of 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate?

The InChIKey is OVVLEZAQIGEEPO-QYCRHRGJSA-N. The full InChI is InChI=1S/C46H85N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-48(44-45-51-46(50)36-39-49-42-40-47(3)41-43-49)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate?

2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 712.20 g/mol, XLogP of 12.10, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 163284814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).