(6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol

C46H85NO — CID 146479021

About (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 146479021) has the molecular formula C46H85NO and a molecular weight of 668.19 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
• PubChem CID: 146479021
• Molecular Formula: C46H85NO
• Molecular Weight: 668.19 g/mol
• Exact Mass: 667.66
• IUPAC Name: (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN1CCCCC1
• InChI: InChI=1S/C46H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-46(48,42-36-39-45-47-43-37-33-38-44-47)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,48H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: SIDOSYJWADFQKW-MAZCIEHSSA-N
• XLogP: 14.78
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.19
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?

The IUPAC name of (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol (CID 146479021) is (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN1CCCCC1.

What is the InChIKey of (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?

The InChIKey is SIDOSYJWADFQKW-MAZCIEHSSA-N. The full InChI is InChI=1S/C46H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-46(48,42-36-39-45-47-43-37-33-38-44-47)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,48H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?

(6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 668.19 g/mol, XLogP of 14.78, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 146479021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).