disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen

C24H46NNa2O8P — CID 157209620

About disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen

disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen (PubChem CID 157209620) has the molecular formula C24H46NNa2O8P and a molecular weight of 553.59 g/mol. Its IUPAC name is disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen
• PubChem CID: 157209620
• Molecular Formula: C24H46NNa2O8P
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.28
• IUPAC Name: disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)OP(=O)([O-])[O-].N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C24H31O8P.H3N.2Na.7H2/c1-3-5-7-9-11-12-14-16-18-20-23(26)31-24(32-33(27,28)29)21-30-22(25)19-17-15-13-10-8-6-4-2;;;;;;;;;;/h24H,3,5,7,9,11-12,14,16,18,20-21H2,1-2H3,(H2,27,28,29);1H3;;;7*1H/q;;2*+1;;;;;;;/p-2/t24-;;;;;;;;;;/m1........../s1
• InChIKey: DXDDHEFDOFPBMY-INPVGSAUSA-L
• XLogP: -1.91
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	-1.91
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': 'het-C-het_not_in_ring', '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;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen?

The IUPAC name of disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen (CID 157209620) is disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen.

What is the SMILES notation for disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen?

The canonical SMILES for disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen is CC#CC#CC#CC#CC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)OP(=O)([O-])[O-].N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen?

The InChIKey is DXDDHEFDOFPBMY-INPVGSAUSA-L. The full InChI is InChI=1S/C24H31O8P.H3N.2Na.7H2/c1-3-5-7-9-11-12-14-16-18-20-23(26)31-24(32-33(27,28)29)21-30-22(25)19-17-15-13-10-8-6-4-2;;;;;;;;;;/h24H,3,5,7,9,11-12,14,16,18,20-21H2,1-2H3,(H2,27,28,29);1H3;;;7*1H/q;;2*+1;;;;;;;/p-2/t24-;;;;;;;;;;/m1........../s1.

What are the key properties of disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen?

disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen has a molecular weight of 553.59 g/mol, XLogP of -1.91, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen is sourced from PubChem (CID 157209620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).