sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate

C27H46ClF12N4NaO9S2 — CID 159202375

About sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate

sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate (PubChem CID 159202375) has the molecular formula C27H46ClF12N4NaO9S2 and a molecular weight of 921.24 g/mol. Its IUPAC name is sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate.

Molecular Properties

• Compound Name: sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
• PubChem CID: 159202375
• Molecular Formula: C27H46ClF12N4NaO9S2
• Molecular Weight: 921.24 g/mol
• Exact Mass: 920.21
• IUPAC Name: sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
• SMILES: CN(C)CCCNS(=O)(=O)CCCOC(C(F)(F)F)C(F)(F)F.C[N+](C)(CCCNS(=O)(=O)CCCCC(C(F)(F)F)C(F)(F)F)CC(=O)[O-].O=C([O-])CCl.[Na+]
• InChI: InChI=1S/C14H24F6N2O4S.C11H20F6N2O3S.C2H3ClO2.Na/c1-22(2,10-12(23)24)8-5-7-21-27(25,26)9-4-3-6-11(13(15,16)17)14(18,19)20;1-19(2)6-3-5-18-23(20,21)8-4-7-22-9(10(12,13)14)11(15,16)17;3-1-2(4)5;/h11,21H,3-10H2,1-2H3;9,18H,3-8H2,1-2H3;1H2,(H,4,5);/q;;;+1/p-1
• InChIKey: KPLKHYAUMGGELQ-UHFFFAOYSA-M
• XLogP: -1.23
• TPSA: 185.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	921.24
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate?

The IUPAC name of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate (CID 159202375) is sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate.

What is the SMILES notation for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate?

The canonical SMILES for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate is CN(C)CCCNS(=O)(=O)CCCOC(C(F)(F)F)C(F)(F)F.C[N+](C)(CCCNS(=O)(=O)CCCCC(C(F)(F)F)C(F)(F)F)CC(=O)[O-].O=C([O-])CCl.[Na+].

What is the InChIKey of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate?

The InChIKey is KPLKHYAUMGGELQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24F6N2O4S.C11H20F6N2O3S.C2H3ClO2.Na/c1-22(2,10-12(23)24)8-5-7-21-27(25,26)9-4-3-6-11(13(15,16)17)14(18,19)20;1-19(2)6-3-5-18-23(20,21)8-4-7-22-9(10(12,13)14)11(15,16)17;3-1-2(4)5;/h11,21H,3-10H2,1-2H3;9,18H,3-8H2,1-2H3;1H2,(H,4,5);/q;;;+1/p-1.

What are the key properties of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate?

sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate has a molecular weight of 921.24 g/mol, XLogP of -1.23, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate is sourced from PubChem (CID 159202375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).