sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate

C117H208ClF6N22NaO25P4 — CID 159372323

About sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate

sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate (PubChem CID 159372323) has the molecular formula C117H208ClF6N22NaO25P4 and a molecular weight of 2619.41 g/mol. Its IUPAC name is sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate.

Molecular Properties

• Compound Name: sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate
• PubChem CID: 159372323
• Molecular Formula: C117H208ClF6N22NaO25P4
• Molecular Weight: 2619.41 g/mol
• Exact Mass: 2617.41
• IUPAC Name: sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate
• SMILES: CCCCCCCCCO.CCCCCCCCCOCCO.CCCCCCCCCOCCO.CCCCCCCCCOCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CCCCCCCCCOCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.N.O.O.OCCO.[C-]#[N+]CCOP(=O)(OCCOCCCCCCCCC)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C.[H-].[Na+]
• InChI: InChI=1S/C27H38F2N7O5P.2C24H35F2N6O5P.2C11H24O2.C9H18ClN2OP.C9H20O.C2H6O2.H3N.Na.2H2O.H/c1-3-4-5-6-7-8-9-13-38-15-16-40-42(37,39-14-12-30-2)41-27(18-35-22-31-20-33-35,19-36-23-32-21-34-36)25-11-10-24(28)17-26(25)29;2*1-2-3-4-5-6-7-8-11-35-12-13-36-38(33,34)37-24(15-31-19-27-17-29-31,16-32-20-28-18-30-32)22-10-9-21(25)14-23(22)26;2*1-2-3-4-5-6-7-8-10-13-11-9-12;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-2-3-4-5-6-7-8-9-10;3-1-2-4;;;;;/h10-11,17,20-23H,3-9,12-16,18-19H2,1H3;2*9-10,14,17-20H,2-8,11-13,15-16H2,1H3,(H,33,34);2*12H,2-11H2,1H3;8-9H,6-7H2,1-4H3;10H,2-9H2,1H3;3-4H,1-2H2;1H3;;2*1H2;/q;;;;;;;;;+1;;;-1
• InChIKey: IRAPWQJJNXIDEE-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 607.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 94
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.41
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

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'}

Frequently Asked Questions

What is the IUPAC name of sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate?

The IUPAC name of sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate (CID 159372323) is sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate.

What is the SMILES notation for sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate?

The canonical SMILES for sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate is CCCCCCCCCO.CCCCCCCCCOCCO.CCCCCCCCCOCCO.CCCCCCCCCOCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CCCCCCCCCOCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.N.O.O.OCCO.[C-]#[N+]CCOP(=O)(OCCOCCCCCCCCC)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C.[H-].[Na+].

What is the InChIKey of sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate?

The InChIKey is IRAPWQJJNXIDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N7O5P.2C24H35F2N6O5P.2C11H24O2.C9H18ClN2OP.C9H20O.C2H6O2.H3N.Na.2H2O.H/c1-3-4-5-6-7-8-9-13-38-15-16-40-42(37,39-14-12-30-2)41-27(18-35-22-31-20-33-35,19-36-23-32-21-34-36)25-11-10-24(28)17-26(25)29;2*1-2-3-4-5-6-7-8-11-35-12-13-36-38(33,34)37-24(15-31-19-27-17-29-31,16-32-20-28-18-30-32)22-10-9-21(25)14-23(22)26;2*1-2-3-4-5-6-7-8-10-13-11-9-12;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-2-3-4-5-6-7-8-9-10;3-1-2-4;;;;;/h10-11,17,20-23H,3-9,12-16,18-19H2,1H3;2*9-10,14,17-20H,2-8,11-13,15-16H2,1H3,(H,33,34);2*12H,2-11H2,1H3;8-9H,6-7H2,1-4H3;10H,2-9H2,1H3;3-4H,1-2H2;1H3;;2*1H2;/q;;;;;;;;;+1;;;-1.

What are the key properties of sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate?

sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate has a molecular weight of 2619.41 g/mol, XLogP of 21.20, 94 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-isocyanoethyl 2-nonoxyethyl phosphate;bis([2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-nonoxyethyl hydrogen phosphate);ethane-1,2-diol;hydride;nonan-1-ol;bis(2-nonoxyethanol);dihydrate is sourced from PubChem (CID 159372323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).