3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate

C45H79NO2 — CID 58069845

About 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate

3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate (PubChem CID 58069845) has the molecular formula C45H79NO2 and a molecular weight of 666.13 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate
• PubChem CID: 58069845
• Molecular Formula: C45H79NO2
• Molecular Weight: 666.13 g/mol
• Exact Mass: 665.61
• IUPAC Name: 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate
• SMILES: CC#CCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)OCCCN(C)C
• InChI: InChI=1S/C45H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(40-41-45(47)48-43-37-42-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44H,5,7,9-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: RNLPQQWIQMABPX-KWXKLSQISA-N
• XLogP: 13.51
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.13
LogP ≤ 5	13.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate?

The IUPAC name of 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate (CID 58069845) is 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate.

What is the SMILES notation for 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate?

The canonical SMILES for 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate is CC#CCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)OCCCN(C)C.

What is the InChIKey of 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate?

The InChIKey is RNLPQQWIQMABPX-KWXKLSQISA-N. The full InChI is InChI=1S/C45H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(40-41-45(47)48-43-37-42-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44H,5,7,9-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate?

3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate has a molecular weight of 666.13 g/mol, XLogP of 13.51, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate is sourced from PubChem (CID 58069845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).