disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate

C31H60NNa2O8P — CID 159179427

About disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate

disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate (PubChem CID 159179427) has the molecular formula C31H60NNa2O8P and a molecular weight of 651.77 g/mol. Its IUPAC name is disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
• PubChem CID: 159179427
• Molecular Formula: C31H60NNa2O8P
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.39
• IUPAC Name: disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C31H33O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-17-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,29H,4,6,8,10,12,14,17,20,22,24,26-28H2,2H3,(H2,34,35,36);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t29-;;;;;;;;;;;;;;;;/m0................/s1
• InChIKey: ZTYJMMBORZGXOO-YZLKULFASA-L
• XLogP: -0.38
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate?

The IUPAC name of disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate (CID 159179427) is disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate.

What is the SMILES notation for disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate?

The canonical SMILES for disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate?

The InChIKey is ZTYJMMBORZGXOO-YZLKULFASA-L. The full InChI is InChI=1S/C31H33O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-17-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,29H,4,6,8,10,12,14,17,20,22,24,26-28H2,2H3,(H2,34,35,36);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t29-;;;;;;;;;;;;;;;;/m0................/s1.

What are the key properties of disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate?

disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate has a molecular weight of 651.77 g/mol, XLogP of -0.38, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate is sourced from PubChem (CID 159179427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).