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

C32H62NNa2O8P — CID 157095441

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

disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen (PubChem CID 157095441) has the molecular formula C32H62NNa2O8P and a molecular weight of 665.80 g/mol. Its IUPAC name is disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
• PubChem CID: 157095441
• Molecular Formula: C32H62NNa2O8P
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.40
• IUPAC Name: disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
• SMILES: CC#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/C32H35O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h30H,4,6,8,10,12,14,18,21,23,25,27-29H2,1-2H3,(H2,35,36,37);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t30-;;;;;;;;;;;;;;;;/m0................/s1
• InChIKey: QMTQQLXELSNBTK-IREISDTDSA-L
• XLogP: 0.01
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	0.01
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;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen?

The IUPAC name of disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen (CID 157095441) is disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen.

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

The canonical SMILES for disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen is CC#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;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen?

The InChIKey is QMTQQLXELSNBTK-IREISDTDSA-L. The full InChI is InChI=1S/C32H35O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h30H,4,6,8,10,12,14,18,21,23,25,27-29H2,1-2H3,(H2,35,36,37);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t30-;;;;;;;;;;;;;;;;/m0................/s1.

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

disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen has a molecular weight of 665.80 g/mol, XLogP of 0.01, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen is sourced from PubChem (CID 157095441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).