1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine

C47H87N3 — CID 86305156

About 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine

1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 86305156) has the molecular formula C47H87N3 and a molecular weight of 694.23 g/mol. Its IUPAC name is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

• Compound Name: 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine
• PubChem CID: 86305156
• Molecular Formula: C47H87N3
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.69
• IUPAC Name: 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C47H87N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49-42-44-50(45-43-49)47-38-40-48(3)41-39-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: NFERADQHGCDALI-QYCRHRGJSA-N
• XLogP: 13.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.23
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine?

The IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine (CID 86305156) is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine.

What is the SMILES notation for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine?

The canonical SMILES for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine?

The InChIKey is NFERADQHGCDALI-QYCRHRGJSA-N. The full InChI is InChI=1S/C47H87N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49-42-44-50(45-43-49)47-38-40-48(3)41-39-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine?

1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine has a molecular weight of 694.23 g/mol, XLogP of 13.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 86305156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).