trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium

C13H18F13N2O2S+ — CID 139595344

IUPACtrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F13N2O2S/c1-27(6-5-7-28(2,3)4)31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5-7H2,1-4H3/q+1
InChIKeyHYAHDHHGDLTMOV-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.04
Rot. Bonds10

About trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium

trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium (PubChem CID 139595344) has the molecular formula C13H18F13N2O2S+ and a molecular weight of 513.34 g/mol. Its IUPAC name is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
PubChem CID139595344
Molecular FormulaC13H18F13N2O2S+
Molecular Weight513.34 g/mol
Exact Mass513.09
IUPAC Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F13N2O2S/c1-27(6-5-7-28(2,3)4)31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5-7H2,1-4H3/q+1
InChIKeyHYAHDHHGDLTMOV-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium (CID 139595344) is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium is CN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The InChIKey is HYAHDHHGDLTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F13N2O2S/c1-27(6-5-7-28(2,3)4)31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5-7H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium has a molecular weight of 513.34 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 139595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).