bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium

C12H22F6N2O5S2 — CID 134716440

IUPACbis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium
SMILESCOCC[N+]1(C)CCCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H22NO.C2F6NO4S2/c1-11(9-10-12-2)7-5-3-4-6-8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H2,1-2H3;/q+1;-1
InChIKeyUMTNREFLZQIJFI-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.71
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium

bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium (PubChem CID 134716440) has the molecular formula C12H22F6N2O5S2 and a molecular weight of 452.44 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium
PubChem CID134716440
Molecular FormulaC12H22F6N2O5S2
Molecular Weight452.44 g/mol
Exact Mass452.09
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium
SMILESCOCC[N+]1(C)CCCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H22NO.C2F6NO4S2/c1-11(9-10-12-2)7-5-3-4-6-8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H2,1-2H3;/q+1;-1
InChIKeyUMTNREFLZQIJFI-UHFFFAOYSA-N
XLogP2.71
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethoxy)ethyl-N-methylazepanium trifluoromethanesulfonate
CID 87146734
N-(2-methoxyethyl)-N-methylazepanium trifluoromethanesulfonate
CID 87146828
N-methoxyethyl-N-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 121235361
N,N-bis(methoxyethyl)piperidinium bis(trifluoromethylsulfonyl)imide
CID 134716478
N-(2-methoxyethoxy)ethyl-N-methylazepanium bis(trifluoromethylsulfonyl) amide
CID 134716492
N-methoxyethyl-N-ethoxyethylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 134716498
Tripentylethoxyethylammonium bis(trifluoromethylsulfonyl)amide
CID 134716532
Bis(trifluoromethylsulfonyl)azanide;4-hexyl-4-methylmorpholin-4-ium
CID 140074087
Bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpiperidin-1-ium
CID 140074104
Bis(trifluoromethylsulfonyl)azanide;hexyl-bis(2-hydroxyethyl)-methylazanium
CID 140158166
Bis(trifluoromethylsulfonyl)azanide;butyl-diethyl-(2-methoxyethyl)azanium
CID 142684480
N-decyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;diethyl-(2-methoxyethyl)-methylazanium
CID 157411238

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium (CID 134716440) is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium is COCC[N+]1(C)CCCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium?
The InChIKey is UMTNREFLZQIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO.C2F6NO4S2/c1-11(9-10-12-2)7-5-3-4-6-8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium has a molecular weight of 452.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-1-methylazepan-1-ium is sourced from PubChem (CID 134716440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).