About [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
[15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (PubChem CID 137397206) has the molecular formula C27H42N6O9P2
and a molecular weight of 656.61 g/mol. Its IUPAC name is [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate.
Molecular Properties
| Compound Name | [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate |
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| PubChem CID | 137397206 |
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| Molecular Formula | C27H42N6O9P2 |
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| Molecular Weight | 656.61 g/mol |
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| Exact Mass | 656.25 |
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| IUPAC Name | [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate |
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| SMILES | N#CCCOP(=O)(OCCC#N)OC1CCC2(CC1)CC(N)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O |
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| InChI | InChI=1S/C27H42N6O9P2/c28-13-1-17-37-43(35,38-18-2-14-29)41-24-5-9-26(10-6-24)21-23(32)22-27(33(26)34)11-7-25(8-12-27)42-44(36,39-19-3-15-30)40-20-4-16-31/h23-25,34H,1-12,17-22,32H2 |
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| InChIKey | ZEADULPNJRJMSU-UHFFFAOYSA-N |
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| XLogP | 5.13 |
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| TPSA | 234.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 656.61 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
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 [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (CID 137397206) is [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is N#CCCOP(=O)(OCCC#N)OC1CCC2(CC1)CC(N)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O.
What is the InChIKey of [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is ZEADULPNJRJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O9P2/c28-13-1-17-37-43(35,38-18-2-14-29)41-24-5-9-26(10-6-24)21-23(32)22-27(33(26)34)11-7-25(8-12-27)42-44(36,39-19-3-15-30)40-20-4-16-31/h23-25,34H,1-12,17-22,32H2.
What are the key properties of [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
[15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 656.61 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [15-amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 137397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).