deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane

C39H94F10N2O13P2+2 — CID 161367758

About deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane

deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane (PubChem CID 161367758) has the molecular formula C39H94F10N2O13P2+2 and a molecular weight of 1052.12 g/mol. Its IUPAC name is deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane.

Molecular Properties

• Compound Name: deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane
• PubChem CID: 161367758
• Molecular Formula: C39H94F10N2O13P2+2
• Molecular Weight: 1052.12 g/mol
• Exact Mass: 1051.61
• IUPAC Name: deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane
• SMILES: C.C.C.C.C.C.C.C=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.CCC(F)(F)C(CF)OCC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.CF.FCC(F)(F)F.FCF.[H][2H]
• InChI: InChI=1S/C17H33F3NO7P.C11H22NO6P.C2H2F4.CH2F2.CH3F.7CH4.H2/c1-7-17(19,20)14(12-18)26-13-16(2,3)15(22)25-10-11-28-29(23,24)27-9-8-21(4,5)6;1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;3-1-2(4,5)6;2-1-3;1-2;;;;;;;;/h14H,7-13H2,1-6H3;1,6-9H2,2-5H3;1H2;1H2;1H3;7*1H4;1H/p+2/i;;;;;;;;;;;;1+1
• InChIKey: LIXOCPXITNATQF-MBDJGAHPSA-P
• XLogP: 11.43
• TPSA: 173.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.12
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane?

The IUPAC name of deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane (CID 161367758) is deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane.

What is the SMILES notation for deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane?

The canonical SMILES for deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane is C.C.C.C.C.C.C.C=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.CCC(F)(F)C(CF)OCC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.CF.FCC(F)(F)F.FCF.[H][2H].

What is the InChIKey of deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane?

The InChIKey is LIXOCPXITNATQF-MBDJGAHPSA-P. The full InChI is InChI=1S/C17H33F3NO7P.C11H22NO6P.C2H2F4.CH2F2.CH3F.7CH4.H2/c1-7-17(19,20)14(12-18)26-13-16(2,3)15(22)25-10-11-28-29(23,24)27-9-8-21(4,5)6;1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;3-1-2(4,5)6;2-1-3;1-2;;;;;;;;/h14H,7-13H2,1-6H3;1,6-9H2,2-5H3;1H2;1H2;1H3;7*1H4;1H/p+2/i;;;;;;;;;;;;1+1.

What are the key properties of deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane?

deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane has a molecular weight of 1052.12 g/mol, XLogP of 11.43, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane is sourced from PubChem (CID 161367758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).