trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium

C16H25F12N2O2S+ — CID 59721669

IUPACtrimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
SMILESC[N+](C)(C)CCNS(=O)(=O)CCCCC(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H25F12N2O2S/c1-30(2,3)8-7-29-33(31,32)9-5-4-6-11(13(17,18)19)10-12(14(20,21)22,15(23,24)25)16(26,27)28/h11,29H,4-10H2,1-3H3/q+1
InChIKeyLAKUCQACBWCBES-UHFFFAOYSA-N
MW537.43 g/mol
LogP5.02
Rot. Bonds11

About trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium

trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium (PubChem CID 59721669) has the molecular formula C16H25F12N2O2S+ and a molecular weight of 537.43 g/mol. Its IUPAC name is trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
PubChem CID59721669
Molecular FormulaC16H25F12N2O2S+
Molecular Weight537.43 g/mol
Exact Mass537.14
IUPAC Nametrimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
SMILESC[N+](C)(C)CCNS(=O)(=O)CCCCC(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H25F12N2O2S/c1-30(2,3)8-7-29-33(31,32)9-5-4-6-11(13(17,18)19)10-12(14(20,21)22,15(23,24)25)16(26,27)28/h11,29H,4-10H2,1-3H3/q+1
InChIKeyLAKUCQACBWCBES-UHFFFAOYSA-N
XLogP5.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
CID 161414341
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
N,N-dimethyl-3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propan-1-amine oxide;methane;trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium;chloride
CID 158612134
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
CID 58918829
N,N-dimethyl-3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propan-1-amine oxide
CID 58901153
trimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 3038536
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
11-methyl-N-(trifluoromethylsulfonyl)dodecane-1-sulfonamide
CID 158263815
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
N-(3-aminobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059418
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium (CID 59721669) is trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium is C[N+](C)(C)CCNS(=O)(=O)CCCCC(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium?
The InChIKey is LAKUCQACBWCBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F12N2O2S/c1-30(2,3)8-7-29-33(31,32)9-5-4-6-11(13(17,18)19)10-12(14(20,21)22,15(23,24)25)16(26,27)28/h11,29H,4-10H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium?
trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium has a molecular weight of 537.43 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium is sourced from PubChem (CID 59721669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).