disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen

C30H58NNa2O8P — CID 162084194

About disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen

disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen (PubChem CID 162084194) has the molecular formula C30H58NNa2O8P and a molecular weight of 637.75 g/mol. Its IUPAC name is disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
• PubChem CID: 162084194
• Molecular Formula: C30H58NNa2O8P
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.37
• IUPAC Name: disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC.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/C30H31O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,28H,4,6,8,10,12,16,19,21,23,25-27H2,2H3,(H2,33,34,35);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t28-;;;;;;;;;;;;;;;;/m1................/s1
• InChIKey: JPMXWQJJYBFZBT-SCPXUKBRSA-L
• XLogP: -0.77
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	-0.77
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;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen?

The IUPAC name of disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen (CID 162084194) is disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen.

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

The canonical SMILES for disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC.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;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen?

The InChIKey is JPMXWQJJYBFZBT-SCPXUKBRSA-L. The full InChI is InChI=1S/C30H31O8P.H3N.2Na.13H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;;;/h1,28H,4,6,8,10,12,16,19,21,23,25-27H2,2H3,(H2,33,34,35);1H3;;;13*1H/q;;2*+1;;;;;;;;;;;;;/p-2/t28-;;;;;;;;;;;;;;;;/m1................/s1.

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

disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen has a molecular weight of 637.75 g/mol, XLogP of -0.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen is sourced from PubChem (CID 162084194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).