About [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate
[11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate (PubChem CID 167535227) has the molecular formula C30H50N4O9P2
and a molecular weight of 672.70 g/mol. Its IUPAC name is [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate.
Molecular Properties
| Compound Name | [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate |
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| PubChem CID | 167535227 |
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| Molecular Formula | C30H50N4O9P2 |
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| Molecular Weight | 672.70 g/mol |
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| Exact Mass | 672.31 |
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| IUPAC Name | [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate |
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| SMILES | [C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC)OCCC#N)CC1)N2O |
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| InChI | InChI=1S/C30H50N4O9P2/c1-6-19-38-44(36,39-20-7-16-31)42-27-8-12-29(13-9-27)23-26(25(2)3)24-30(34(29)35)14-10-28(11-15-30)43-45(37,40-21-17-32-4)41-22-18-33-5/h25-28,35H,6-15,17-24H2,1-3H3 |
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| InChIKey | CQJLRLNXPCLOSY-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 145.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 672.70 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate?
The IUPAC name of [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate (CID 167535227) is [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate.
What is the SMILES notation for [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate?
The canonical SMILES for [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate is [C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC)OCCC#N)CC1)N2O.
What is the InChIKey of [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate?
The InChIKey is CQJLRLNXPCLOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O9P2/c1-6-19-38-44(36,39-20-7-16-31)42-27-8-12-29(13-9-27)23-26(25(2)3)24-30(34(29)35)14-10-28(11-15-30)43-45(37,40-21-17-32-4)41-22-18-33-5/h25-28,35H,6-15,17-24H2,1-3H3.
What are the key properties of [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate?
[11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate has a molecular weight of 672.70 g/mol, XLogP of 7.58, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate is sourced from PubChem (CID 167535227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).