(6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

C45H85NO — CID 146479031

About (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 146479031) has the molecular formula C45H85NO and a molecular weight of 656.18 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
• PubChem CID: 146479031
• Molecular Formula: C45H85NO
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.66
• IUPAC Name: (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(CC)CC
• InChI: InChI=1S/C45H85NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45(47,43-39-40-44-46(7-3)8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,47H,5-14,19-20,25-44H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
• InChIKey: HQLCVCQPCKSTCZ-MLLZQYMOSA-N
• XLogP: 14.64
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 37
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	14.64
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-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 146479031) is (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(CC)CC.

What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The InChIKey is HQLCVCQPCKSTCZ-MLLZQYMOSA-N. The full InChI is InChI=1S/C45H85NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45(47,43-39-40-44-46(7-3)8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,47H,5-14,19-20,25-44H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

(6Z,9Z,28Z,31Z)-19-[4-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 656.18 g/mol, XLogP of 14.64, 37 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-(diethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 146479031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).