disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate

C20H38NNa2O8P — CID 159452629

IUPACdisodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
InChIInChI=1S/C20H23O8P.H3N.2Na.7H2/c1-3-5-7-9-11-12-14-19(21)26-16-18(17-27-29(23,24)25)28-20(22)15-13-10-8-6-4-2;;;;;;;;;;/h1,18H,4,6,8,10,13,15-17H2,2H3,(H2,23,24,25);1H3;;;7*1H/q;;2*+1;;;;;;;/p-2/t18-;;;;;;;;;;/m0........../s1
InChIKeyCMHHBWZPXBKLAA-WIDSRHIPSA-L
MW497.48 g/mol
LogP-3.82
Rot. Bonds12

About disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate

disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate (PubChem CID 159452629) has the molecular formula C20H38NNa2O8P and a molecular weight of 497.48 g/mol. Its IUPAC name is disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate
PubChem CID159452629
Molecular FormulaC20H38NNa2O8P
Molecular Weight497.48 g/mol
Exact Mass497.21
IUPAC Namedisodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
InChIInChI=1S/C20H23O8P.H3N.2Na.7H2/c1-3-5-7-9-11-12-14-19(21)26-16-18(17-27-29(23,24)25)28-20(22)15-13-10-8-6-4-2;;;;;;;;;;/h1,18H,4,6,8,10,13,15-17H2,2H3,(H2,23,24,25);1H3;;;7*1H/q;;2*+1;;;;;;;/p-2/t18-;;;;;;;;;;/m0........../s1
InChIKeyCMHHBWZPXBKLAA-WIDSRHIPSA-L
XLogP-3.82
TPSA160.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 159179427
disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162084194
disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 157113768
disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane
CID 160729714
disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59522393
disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
CID 59522243
disodium;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 59520868
disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 161007963
disodium;acetamide;[(2R)-2-hexadecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 159815830
disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 159829462
disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
CID 160557623
disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 157095441

Frequently Asked Questions

What is the IUPAC name of disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate?
The IUPAC name of disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate (CID 159452629) is disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate?
The canonical SMILES for disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate is C#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].
What is the InChIKey of disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate?
The InChIKey is CMHHBWZPXBKLAA-WIDSRHIPSA-L. The full InChI is InChI=1S/C20H23O8P.H3N.2Na.7H2/c1-3-5-7-9-11-12-14-19(21)26-16-18(17-27-29(23,24)25)28-20(22)15-13-10-8-6-4-2;;;;;;;;;;/h1,18H,4,6,8,10,13,15-17H2,2H3,(H2,23,24,25);1H3;;;7*1H/q;;2*+1;;;;;;;/p-2/t18-;;;;;;;;;;/m0........../s1.
What are the key properties of disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate?
disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate has a molecular weight of 497.48 g/mol, XLogP of -3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate is sourced from PubChem (CID 159452629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).