(2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate

C36H67NO10P- — CID 146036999

About (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate

(2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate (PubChem CID 146036999) has the molecular formula C36H67NO10P- and a molecular weight of 704.90 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
• PubChem CID: 146036999
• Molecular Formula: C36H67NO10P-
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.45
• IUPAC Name: (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]
• InChI: InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/p-1/b15-13-/t32-,33+/m1/s1
• InChIKey: DPYXPLKOAXFWHZ-BKTZGLHTSA-M
• XLogP: 6.26
• TPSA: 178.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate?

The IUPAC name of (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate (CID 146036999) is (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate.

What is the SMILES notation for (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate?

The canonical SMILES for (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-].

What is the InChIKey of (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate?

The InChIKey is DPYXPLKOAXFWHZ-BKTZGLHTSA-M. The full InChI is InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/p-1/b15-13-/t32-,33+/m1/s1.

What are the key properties of (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate?

(2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate has a molecular weight of 704.90 g/mol, XLogP of 6.26, 35 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate is sourced from PubChem (CID 146036999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).