About [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate
[3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate (PubChem CID 146600159) has the molecular formula C31H49N5O9P2
and a molecular weight of 697.71 g/mol. Its IUPAC name is [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate.
Molecular Properties
| Compound Name | [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate |
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| PubChem CID | 146600159 |
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| Molecular Formula | C31H49N5O9P2 |
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| Molecular Weight | 697.71 g/mol |
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| Exact Mass | 697.30 |
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| IUPAC Name | [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate |
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| SMILES | CC(C)C1CC2(CCC(OP(=O)(COCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1 |
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| InChI | InChI=1S/C31H49N5O9P2/c1-26(2)27-23-30(11-7-28(8-12-30)44-46(38,41-20-4-16-33)25-40-19-3-15-32)36(37)31(24-27)13-9-29(10-14-31)45-47(39,42-21-5-17-34)43-22-6-18-35/h26-29,37H,3-14,19-25H2,1-2H3 |
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| InChIKey | NIVLWIJFRJOYCG-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 208.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 697.71 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate (CID 146600159) is [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate is CC(C)C1CC2(CCC(OP(=O)(COCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1.
What is the InChIKey of [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is NIVLWIJFRJOYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O9P2/c1-26(2)27-23-30(11-7-28(8-12-30)44-46(38,41-20-4-16-33)25-40-19-3-15-32)36(37)31(24-27)13-9-29(10-14-31)45-47(39,42-21-5-17-34)43-22-6-18-35/h26-29,37H,3-14,19-25H2,1-2H3.
What are the key properties of [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate?
[3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 697.71 g/mol, XLogP of 7.12, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 146600159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).