(6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol

C43H81NO — CID 126713408

About (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 126713408) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol
• PubChem CID: 126713408
• Molecular Formula: C43H81NO
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.63
• IUPAC Name: (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCCC)CCCN(C)C
• InChI: InChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43(45,41-38-42-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14-17,20-23,45H,5-13,18-19,24-42H2,1-4H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: YJCURDFTXXCJGF-ZPPAUJSGSA-N
• XLogP: 13.86
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	13.86
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-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol?

The IUPAC name of (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol (CID 126713408) is (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCCC)CCCN(C)C.

What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol?

The InChIKey is YJCURDFTXXCJGF-ZPPAUJSGSA-N. The full InChI is InChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43(45,41-38-42-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14-17,20-23,45H,5-13,18-19,24-42H2,1-4H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of (6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol?

(6Z,9Z,28Z,31Z)-19-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 628.13 g/mol, XLogP of 13.86, 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-[3-(dimethylamino)propyl]octatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 126713408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).