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

C12H22F5N2O3S+ — CID 165364754

IUPACtrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O3S/c1-19(2,3)7-4-6-18-10(20)9-23(21,22)8-5-11(13,14)12(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyYPBODPXQAHZKCT-UHFFFAOYSA-O
MW369.38 g/mol
LogP1.20
Rot. Bonds9

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

trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium (PubChem CID 165364754) has the molecular formula C12H22F5N2O3S+ and a molecular weight of 369.38 g/mol. Its IUPAC name is trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium
PubChem CID165364754
Molecular FormulaC12H22F5N2O3S+
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nametrimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O3S/c1-19(2,3)7-4-6-18-10(20)9-23(21,22)8-5-11(13,14)12(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyYPBODPXQAHZKCT-UHFFFAOYSA-O
XLogP1.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pentafluorobutylsulfinyl)acetyl]amino]propyl]azanium
CID 163324320
N-butyl-2-(2-hydroxyethylsulfonyl)acetamide
CID 82181707
2-(2-aminoethylsulfonyl)-N-butylacetamide
CID 79015229
trimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 3038536
N-propyl-2-propylsulfonylacetamide
CID 86989509
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
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
CID 165364287
5-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 119234428
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
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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium (CID 165364754) is trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium is C[N+](C)(C)CCCNC(=O)CS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium?
The InChIKey is YPBODPXQAHZKCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F5N2O3S/c1-19(2,3)7-4-6-18-10(20)9-23(21,22)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-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium?
trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium has a molecular weight of 369.38 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetyl]amino]propyl]azanium is sourced from PubChem (CID 165364754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).