trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium

C12H22F5N2O2S+ — CID 163324320

IUPACtrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(=O)CS(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O2S/c1-19(2,3)7-4-6-18-10(20)9-22(21)8-5-11(13,14)12(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyGFGZKRMLQICHCZ-UHFFFAOYSA-O
MW353.38 g/mol
LogP1.54
Rot. Bonds9

About trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium

trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium (PubChem CID 163324320) has the molecular formula C12H22F5N2O2S+ and a molecular weight of 353.38 g/mol. Its IUPAC name is trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium
PubChem CID163324320
Molecular FormulaC12H22F5N2O2S+
Molecular Weight353.38 g/mol
Exact Mass353.13
IUPAC Nametrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(=O)CS(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O2S/c1-19(2,3)7-4-6-18-10(20)9-22(21)8-5-11(13,14)12(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyGFGZKRMLQICHCZ-UHFFFAOYSA-O
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium
CID 165364754
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
CID 165364287
N-decyl-5,5,6,6,6-pentafluorohexanamide
CID 173258409
3-(2-fluoroethylamino)propyl-trimethylazanium;fluoromethane;trimethyl-[3-(propanoylamino)propyl]azanium
CID 91357358
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium tetrachloride
CID 160659042
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61486758
3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride
CID 165073508
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium (CID 163324320) is trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium is C[N+](C)(C)CCCNC(=O)CS(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium?
The InChIKey is GFGZKRMLQICHCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F5N2O2S/c1-19(2,3)7-4-6-18-10(20)9-22(21)8-5-11(13,14)12(15,16)17/h4-9H2,1-3H3/p+1.
What are the key properties of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium?
trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium has a molecular weight of 353.38 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium is sourced from PubChem (CID 163324320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).