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

C12H18F11N2O2S+ — CID 139595257

IUPACtrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F
InChIInChI=1S/C12H18F11N2O2S/c1-24(6-5-7-25(2,3)4)28(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h5-7H2,1-4H3/q+1
InChIKeyHLRMXWITAUKISG-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.41
Rot. Bonds9

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

trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium (PubChem CID 139595257) has the molecular formula C12H18F11N2O2S+ and a molecular weight of 463.33 g/mol. Its IUPAC name is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium
PubChem CID139595257
Molecular FormulaC12H18F11N2O2S+
Molecular Weight463.33 g/mol
Exact Mass463.09
IUPAC Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F
InChIInChI=1S/C12H18F11N2O2S/c1-24(6-5-7-25(2,3)4)28(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h5-7H2,1-4H3/q+1
InChIKeyHLRMXWITAUKISG-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.41
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(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium (CID 139595257) is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F.
What is the InChIKey of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The InChIKey is HLRMXWITAUKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F11N2O2S/c1-24(6-5-7-25(2,3)4)28(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h5-7H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium has a molecular weight of 463.33 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 139595257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).