sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate

C49H84N2NaO9PS2 — CID 171376307

About sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate

sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate (PubChem CID 171376307) has the molecular formula C49H84N2NaO9PS2 and a molecular weight of 963.31 g/mol. Its IUPAC name is sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate.

Molecular Properties

• Compound Name: sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate
• PubChem CID: 171376307
• Molecular Formula: C49H84N2NaO9PS2
• Molecular Weight: 963.31 g/mol
• Exact Mass: 962.53
• IUPAC Name: sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC/N=C(\[O-])CCSSc1ccccn1)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+]
• InChI: InChI=1S/C49H85N2O9PS2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48(53)57-43-45(60-49(54)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-59-61(55,56)58-41-40-50-46(52)38-42-62-63-47-35-33-34-39-51-47;/h17-20,33-35,39,45H,3-16,21-32,36-38,40-44H2,1-2H3,(H,50,52)(H,55,56);/q;+1/p-1/b19-17-,20-18-;/t45-;/m1./s1
• InChIKey: LFMWVVNPVNIPJG-JQRYTBKHSA-M
• XLogP: 10.64
• TPSA: 156.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.31
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate?

The IUPAC name of sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate (CID 171376307) is sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate.

What is the SMILES notation for sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate?

The canonical SMILES for sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC/N=C(\[O-])CCSSc1ccccn1)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+].

What is the InChIKey of sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate?

The InChIKey is LFMWVVNPVNIPJG-JQRYTBKHSA-M. The full InChI is InChI=1S/C49H85N2O9PS2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48(53)57-43-45(60-49(54)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-59-61(55,56)58-41-40-50-46(52)38-42-62-63-47-35-33-34-39-51-47;/h17-20,33-35,39,45H,3-16,21-32,36-38,40-44H2,1-2H3,(H,50,52)(H,55,56);/q;+1/p-1/b19-17-,20-18-;/t45-;/m1./s1.

What are the key properties of sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate?

sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate has a molecular weight of 963.31 g/mol, XLogP of 10.64, 45 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl]-3-(pyridin-2-yldisulfanyl)propanimidate is sourced from PubChem (CID 171376307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).