trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride

C17H25ClF14N2O2S — CID 161414341

IUPACtrimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(CC(F)(F)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C17H25F14N2O2S.ClH/c1-33(2,3)7-4-6-32-36(34,35)8-5-11(14(20,21)22)9-12(18,19)10-13(15(23,24)25,16(26,27)28)17(29,30)31;/h11,32H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyJLBGXMZEVHLKQE-UHFFFAOYSA-M
MW622.89 g/mol
LogP2.66
Rot. Bonds12

About trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride

trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride (PubChem CID 161414341) has the molecular formula C17H25ClF14N2O2S and a molecular weight of 622.89 g/mol. Its IUPAC name is trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
PubChem CID161414341
Molecular FormulaC17H25ClF14N2O2S
Molecular Weight622.89 g/mol
Exact Mass622.11
IUPAC Nametrimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(CC(F)(F)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C17H25F14N2O2S.ClH/c1-33(2,3)7-4-6-32-36(34,35)8-5-11(14(20,21)22)9-12(18,19)10-13(15(23,24)25,16(26,27)28)17(29,30)31;/h11,32H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyJLBGXMZEVHLKQE-UHFFFAOYSA-M
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.89
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride with MolForge

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Related Compounds

trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
CID 59721669
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
N,N-dimethyl-3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propan-1-amine oxide;methane;trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium;chloride
CID 158612134
trimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 3038536
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
CID 162192131
3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
CID 89380907
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
N,N-dimethyl-3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propan-1-amine oxide
CID 58901153
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
CID 58918829
N-(4-hydroxypentyl)-3-methylbutane-1-sulfonamide
CID 107271294
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride?
The IUPAC name of trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride (CID 161414341) is trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride.
What is the SMILES notation for trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride?
The canonical SMILES for trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride is C[N+](C)(C)CCCNS(=O)(=O)CCC(CC(F)(F)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride?
The InChIKey is JLBGXMZEVHLKQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25F14N2O2S.ClH/c1-33(2,3)7-4-6-32-36(34,35)8-5-11(14(20,21)22)9-12(18,19)10-13(15(23,24)25,16(26,27)28)17(29,30)31;/h11,32H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride?
trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride has a molecular weight of 622.89 g/mol, XLogP of 2.66, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride is sourced from PubChem (CID 161414341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).