N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium

C20H41F6N2O5S2+ — CID 157411238

IUPACN-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium
SMILESCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.CC[N+](C)(CC)CCOC
InChIInChI=1S/C12H21F6NO4S2.C8H20NO/c1-2-3-4-5-6-7-8-9-10-19(24(20,21)11(13,14)15)25(22,23)12(16,17)18;1-5-9(3,6-2)7-8-10-4/h2-10H2,1H3;5-8H2,1-4H3/q;+1
InChIKeyBOHUIIWCYPHGJG-UHFFFAOYSA-N
MW567.68 g/mol
LogP5.25
Rot. Bonds16

About N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium

N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium (PubChem CID 157411238) has the molecular formula C20H41F6N2O5S2+ and a molecular weight of 567.68 g/mol. Its IUPAC name is N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium.

Molecular Properties

Compound NameN-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium
PubChem CID157411238
Molecular FormulaC20H41F6N2O5S2+
Molecular Weight567.68 g/mol
Exact Mass567.24
IUPAC NameN-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium
SMILESCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.CC[N+](C)(CC)CCOC
InChIInChI=1S/C12H21F6NO4S2.C8H20NO/c1-2-3-4-5-6-7-8-9-10-19(24(20,21)11(13,14)15)25(22,23)12(16,17)18;1-5-9(3,6-2)7-8-10-4/h2-10H2,1H3;5-8H2,1-4H3/q;+1
InChIKeyBOHUIIWCYPHGJG-UHFFFAOYSA-N
XLogP5.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(2-methoxyethyl)-N-methylazepanium bis(trifluoromethylsulfonyl)amide
CID 134716440
Tributylethoxyethylammonium bis(trifluoromethylsulfonyl)amide
CID 134716520
Tripentylethoxyethylammonium bis(trifluoromethylsulfonyl)amide
CID 134716532
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethoxy]ethyl]-N-propyloctane-1-sulfonamide
CID 17830846
N-ethyl-N-[2-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxy]ethyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 87107664
Bis(trifluoromethylsulfonyl)azanide;ethyl-bis(2-hydroxyethyl)-octylazanium
CID 140140093
Bis(trifluoromethylsulfonyl)azanide;dodecyl-(2-hydroxyethyl)-dimethylazanium
CID 140140095
Bis(trifluoromethylsulfonyl)azanide;dodecyl-methyl-bis(2-trimethylsilyloxyethyl)azanium
CID 140158149
Bis(trifluoromethylsulfonyl)azanide;dimethyl-octyl-(2-trimethylsilyloxyethyl)azanium
CID 140158178
Bis(trifluoromethylsulfonyl)azanide;dimethyl-octyl-(2-triethylsilyloxyethyl)azanium
CID 140158195
Bis(trifluoromethylsulfonyl)azanide;butyl-bis(2-hydroxyethyl)-octylazanium
CID 140288610
Bis(trifluoromethylsulfonyl)azanide;dibutyl-(2-hydroxyethyl)-octylazanium
CID 140288617

Frequently Asked Questions

What is the IUPAC name of N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium?
The IUPAC name of N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium (CID 157411238) is N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium.
What is the SMILES notation for N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium?
The canonical SMILES for N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium is CCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.CC[N+](C)(CC)CCOC.
What is the InChIKey of N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium?
The InChIKey is BOHUIIWCYPHGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F6NO4S2.C8H20NO/c1-2-3-4-5-6-7-8-9-10-19(24(20,21)11(13,14)15)25(22,23)12(16,17)18;1-5-9(3,6-2)7-8-10-4/h2-10H2,1H3;5-8H2,1-4H3/q;+1.
What are the key properties of N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium?
N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium has a molecular weight of 567.68 g/mol, XLogP of 5.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium is sourced from PubChem (CID 157411238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).