disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate

C29H54NNa2O9P — CID 161007963

About disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate

disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate (PubChem CID 161007963) has the molecular formula C29H54NNa2O9P and a molecular weight of 637.70 g/mol. Its IUPAC name is disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate
• PubChem CID: 161007963
• Molecular Formula: C29H54NNa2O9P
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.33
• IUPAC Name: disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate
• SMILES: C#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C27H37O8P.C2H5NO.2Na.7H2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-17-10-8-6-4-2;1-2(3)4;;;;;;;;;/h2,25H,3,5,7,9,11-16,18,20,22-24H2,1H3,(H2,30,31,32);1H3,(H2,3,4);;;7*1H/q;;2*+1;;;;;;;/p-2/t25-;;;;;;;;;;/m1........../s1
• InChIKey: TWTGXYDAZBYWGC-WUXPDUAVSA-L
• XLogP: -1.76
• TPSA: 168.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	-1.76
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;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate?

The IUPAC name of disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate (CID 161007963) is disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate.

What is the SMILES notation for disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate?

The canonical SMILES for disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate is C#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate?

The InChIKey is TWTGXYDAZBYWGC-WUXPDUAVSA-L. The full InChI is InChI=1S/C27H37O8P.C2H5NO.2Na.7H2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-17-10-8-6-4-2;1-2(3)4;;;;;;;;;/h2,25H,3,5,7,9,11-16,18,20,22-24H2,1H3,(H2,30,31,32);1H3,(H2,3,4);;;7*1H/q;;2*+1;;;;;;;/p-2/t25-;;;;;;;;;;/m1........../s1.

What are the key properties of disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate?

disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate has a molecular weight of 637.70 g/mol, XLogP of -1.76, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate is sourced from PubChem (CID 161007963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).