bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium

C12H24F6N2O5S2 — CID 131742281

IUPACbis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium
SMILESCC[N+](C)(C)CCCCCCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H24NO.C2F6NO4S2/c1-4-11(2,3)9-7-5-6-8-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12H,4-10H2,1-3H3;/q+1;-1
InChIKeyLVEQPPHMAPVMPG-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.69
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium

bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium (PubChem CID 131742281) has the molecular formula C12H24F6N2O5S2 and a molecular weight of 454.46 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium
PubChem CID131742281
Molecular FormulaC12H24F6N2O5S2
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium
SMILESCC[N+](C)(C)CCCCCCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H24NO.C2F6NO4S2/c1-4-11(2,3)9-7-5-6-8-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12H,4-10H2,1-3H3;/q+1;-1
InChIKeyLVEQPPHMAPVMPG-UHFFFAOYSA-N
XLogP2.69
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium (CID 131742281) is bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium is CC[N+](C)(C)CCCCCCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium?
The InChIKey is LVEQPPHMAPVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24NO.C2F6NO4S2/c1-4-11(2,3)9-7-5-6-8-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12H,4-10H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium?
bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium has a molecular weight of 454.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;ethyl-(6-hydroxyhexyl)-dimethylazanium is sourced from PubChem (CID 131742281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).