1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate

C13H26F3NO5S — CID 87146734

IUPAC1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate
SMILESCOCCOCC[N+]1(C)CCCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H26NO2.CHF3O3S/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDGYLKPMEZWFLIG-UHFFFAOYSA-M
MW365.41 g/mol
LogP1.72
Rot. Bonds6

About 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate

1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate (PubChem CID 87146734) has the molecular formula C13H26F3NO5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate
PubChem CID87146734
Molecular FormulaC13H26F3NO5S
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate
SMILESCOCCOCC[N+]1(C)CCCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H26NO2.CHF3O3S/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDGYLKPMEZWFLIG-UHFFFAOYSA-M
XLogP1.72
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.72
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N-methylazepanium trifluoromethanesulfonate
CID 87146828
N-(2-methoxyethyl)-N-methylazepanium bis(trifluoromethylsulfonyl)amide
CID 134716440
N-(2-methoxyethoxy)ethyl-N-methylazepanium bis(trifluoromethylsulfonyl) amide
CID 134716492
4-Hexyl-4-methylmorpholin-4-ium;trifluoromethanesulfonate
CID 140131077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate (CID 87146734) is 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate is COCCOCC[N+]1(C)CCCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate?
The InChIKey is DGYLKPMEZWFLIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO2.CHF3O3S/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate?
1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate has a molecular weight of 365.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).