azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen

C29H57NO5 — CID 160620006

About azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen

azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen (PubChem CID 160620006) has the molecular formula C29H57NO5 and a molecular weight of 499.78 g/mol. Its IUPAC name is azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
• PubChem CID: 160620006
• Molecular Formula: C29H57NO5
• Molecular Weight: 499.78 g/mol
• Exact Mass: 499.42
• IUPAC Name: azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)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]
• InChI: InChI=1S/C29H32O5.H3N.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;;;/h1,27,30H,4,6,8,10,12,14,16,18,20,22,24-26H2,2H3;1H3;11*1H/t27-;;;;;;;;;;;;/m0............/s1
• InChIKey: AXOWNOJEWJGDJJ-XYRAXLIZSA-N
• XLogP: 6.26
• TPSA: 107.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.78
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen?

The IUPAC name of azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen (CID 160620006) is azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen.

What is the SMILES notation for azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen?

The canonical SMILES for azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)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].

What is the InChIKey of azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen?

The InChIKey is AXOWNOJEWJGDJJ-XYRAXLIZSA-N. The full InChI is InChI=1S/C29H32O5.H3N.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;;;/h1,27,30H,4,6,8,10,12,14,16,18,20,22,24-26H2,2H3;1H3;11*1H/t27-;;;;;;;;;;;;/m0............/s1.

What are the key properties of azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen?

azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen has a molecular weight of 499.78 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen is sourced from PubChem (CID 160620006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).