1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine

C45H82N2O2 — CID 58473230

About 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine

1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine (PubChem CID 58473230) has the molecular formula C45H82N2O2 and a molecular weight of 683.16 g/mol. Its IUPAC name is 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

• Compound Name: 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine
• PubChem CID: 58473230
• Molecular Formula: C45H82N2O2
• Molecular Weight: 683.16 g/mol
• Exact Mass: 682.64
• IUPAC Name: 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CN2CCN(C)CC2)O1
• InChI: InChI=1S/C45H82N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(48-43-44(49-45)42-47-40-38-46(3)39-41-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: LGGPJISBZWWFCO-QYCRHRGJSA-N
• XLogP: 12.75
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.16
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine?

The IUPAC name of 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine (CID 58473230) is 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine.

What is the SMILES notation for 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine?

The canonical SMILES for 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CN2CCN(C)CC2)O1.

What is the InChIKey of 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine?

The InChIKey is LGGPJISBZWWFCO-QYCRHRGJSA-N. The full InChI is InChI=1S/C45H82N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(48-43-44(49-45)42-47-40-38-46(3)39-41-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine?

1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine has a molecular weight of 683.16 g/mol, XLogP of 12.75, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 58473230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).