trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium

C12H20F9N2O2S+ — CID 165360018

IUPACtrimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium
SMILESC[N+](C)(C)CCCNCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F9N2O2S/c1-23(2,3)7-4-5-22-6-8-26(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,4-8H2,1-3H3/q+1
InChIKeyFXIFOCWBWZXBMZ-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.51
Rot. Bonds10

About trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium

trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium (PubChem CID 165360018) has the molecular formula C12H20F9N2O2S+ and a molecular weight of 427.35 g/mol. Its IUPAC name is trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium
PubChem CID165360018
Molecular FormulaC12H20F9N2O2S+
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Nametrimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium
SMILESC[N+](C)(C)CCCNCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F9N2O2S/c1-23(2,3)7-4-5-22-6-8-26(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,4-8H2,1-3H3/q+1
InChIKeyFXIFOCWBWZXBMZ-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.51
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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 3038536
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
CID 138395010
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-hydroxy-dimethylazanium
CID 163324069
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propan-1-amine oxide
CID 165364501
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
CID 165364287
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(methyl)azanium
CID 21079924
2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139595259
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139596417

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium?
The IUPAC name of trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium (CID 165360018) is trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium is C[N+](C)(C)CCCNCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium?
The InChIKey is FXIFOCWBWZXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F9N2O2S/c1-23(2,3)7-4-5-22-6-8-26(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,4-8H2,1-3H3/q+1.
What are the key properties of trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium?
trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium has a molecular weight of 427.35 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethylamino]propyl]azanium is sourced from PubChem (CID 165360018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).