3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate

C44H85NO4 — CID 155018712

About 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate

3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate (PubChem CID 155018712) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
• PubChem CID: 155018712
• Molecular Formula: C44H85NO4
• Molecular Weight: 692.17 g/mol
• Exact Mass: 691.65
• IUPAC Name: 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCCCCCCCCCCC)OC(=O)OCCCN(C)C
• InChI: InChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(49-44(46)48-41-37-39-45(3)4)42-47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,43H,5-13,15,17-19,21,23-42H2,1-4H3/b16-14-,22-20-
• InChIKey: MWMXPCFMSZGQLR-DYMXKLMASA-N
• XLogP: 13.94
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.17
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate?

The IUPAC name of 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate (CID 155018712) is 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate.

What is the SMILES notation for 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate?

The canonical SMILES for 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCCCCCCCCCCC)OC(=O)OCCCN(C)C.

What is the InChIKey of 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate?

The InChIKey is MWMXPCFMSZGQLR-DYMXKLMASA-N. The full InChI is InChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(49-44(46)48-41-37-39-45(3)4)42-47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,43H,5-13,15,17-19,21,23-42H2,1-4H3/b16-14-,22-20-.

What are the key properties of 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate?

3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate has a molecular weight of 692.17 g/mol, XLogP of 13.94, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate is sourced from PubChem (CID 155018712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).