3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate

C49H91NO6 — CID 140736951

About 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate

3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate (PubChem CID 140736951) has the molecular formula C49H91NO6 and a molecular weight of 790.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate
• PubChem CID: 140736951
• Molecular Formula: C49H91NO6
• Molecular Weight: 790.27 g/mol
• Exact Mass: 789.68
• IUPAC Name: 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCC/C=C\C[C@@H](CCCCCC)OC1CCCCO1)OC(=O)OCCCN(C)C
• InChI: InChI=1S/C49H91NO6/c1-5-7-9-11-12-13-14-15-16-17-18-19-23-26-29-34-42-52-45-47(56-49(51)54-44-36-41-50(3)4)39-32-28-25-22-20-21-24-27-31-38-46(37-30-10-8-6-2)55-48-40-33-35-43-53-48/h12-13,15-16,27,31,46-48H,5-11,14,17-26,28-30,32-45H2,1-4H3/b13-12-,16-15-,31-27-/t46-,47?,48?/m1/s1
• InChIKey: RZWAQCXNFFALJD-MWWMYAGUSA-N
• XLogP: 14.24
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.27
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate?

The IUPAC name of 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate (CID 140736951) is 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate.

What is the SMILES notation for 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate?

The canonical SMILES for 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCC/C=C\C[C@@H](CCCCCC)OC1CCCCO1)OC(=O)OCCCN(C)C.

What is the InChIKey of 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate?

The InChIKey is RZWAQCXNFFALJD-MWWMYAGUSA-N. The full InChI is InChI=1S/C49H91NO6/c1-5-7-9-11-12-13-14-15-16-17-18-19-23-26-29-34-42-52-45-47(56-49(51)54-44-36-41-50(3)4)39-32-28-25-22-20-21-24-27-31-38-46(37-30-10-8-6-2)55-48-40-33-35-43-53-48/h12-13,15-16,27,31,46-48H,5-11,14,17-26,28-30,32-45H2,1-4H3/b13-12-,16-15-,31-27-/t46-,47?,48?/m1/s1.

What are the key properties of 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate?

3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate has a molecular weight of 790.27 g/mol, XLogP of 14.24, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate is sourced from PubChem (CID 140736951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).