bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium

C14H26F6N2O6S2 — CID 134716492

IUPACbis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium
SMILESCOCCOCC[N+]1(C)CCCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H26NO2.C2F6NO4S2/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3;/q+1;-1
InChIKeyDDUBEASRDUKSFE-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.73
Rot. Bonds8

About bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium

bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium (PubChem CID 134716492) has the molecular formula C14H26F6N2O6S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium
PubChem CID134716492
Molecular FormulaC14H26F6N2O6S2
Molecular Weight496.49 g/mol
Exact Mass496.11
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium
SMILESCOCCOCC[N+]1(C)CCCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H26NO2.C2F6NO4S2/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3;/q+1;-1
InChIKeyDDUBEASRDUKSFE-UHFFFAOYSA-N
XLogP2.73
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium (CID 134716492) is bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium is COCCOCC[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-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium?
The InChIKey is DDUBEASRDUKSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2.C2F6NO4S2/c1-13(7-5-3-4-6-8-13)9-10-15-12-11-14-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium has a molecular weight of 496.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[2-(2-methoxyethoxy)ethyl]-1-methylazepan-1-ium is sourced from PubChem (CID 134716492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).