(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol

C44H83NO4 — CID 165381298

About (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol

(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol (PubChem CID 165381298) has the molecular formula C44H83NO4 and a molecular weight of 690.15 g/mol. Its IUPAC name is (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol.

Molecular Properties

• Compound Name: (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
• PubChem CID: 165381298
• Molecular Formula: C44H83NO4
• Molecular Weight: 690.15 g/mol
• Exact Mass: 689.63
• IUPAC Name: (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H](O)C(CCCN(C)C)[C@@H](O)OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-43(46)42(38-37-39-45(3)4)44(47)49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44,46-47H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42?,43-,44+
• InChIKey: XTSXICXOGMQMFM-UJXMBFPYSA-N
• XLogP: 12.24
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.15
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol?

The IUPAC name of (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol (CID 165381298) is (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol.

What is the SMILES notation for (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol?

The canonical SMILES for (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H](O)C(CCCN(C)C)[C@@H](O)OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol?

The InChIKey is XTSXICXOGMQMFM-UJXMBFPYSA-N. The full InChI is InChI=1S/C44H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-43(46)42(38-37-39-45(3)4)44(47)49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44,46-47H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42?,43-,44+.

What are the key properties of (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol?

(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol has a molecular weight of 690.15 g/mol, XLogP of 12.24, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol is sourced from PubChem (CID 165381298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).