bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol

C14H23F6N3O5S2 — CID 153320976

IUPACbis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol
SMILESC[n+]1ccn(CCCCCCCCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H23N2O.C2F6NO4S2/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,12,15H,2-8,11H2,1H3;/q+1;-1
InChIKeyHOCJYTAADMASGT-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.70
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol

bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol (PubChem CID 153320976) has the molecular formula C14H23F6N3O5S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol
PubChem CID153320976
Molecular FormulaC14H23F6N3O5S2
Molecular Weight491.48 g/mol
Exact Mass491.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol
SMILESC[n+]1ccn(CCCCCCCCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H23N2O.C2F6NO4S2/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,12,15H,2-8,11H2,1H3;/q+1;-1
InChIKeyHOCJYTAADMASGT-UHFFFAOYSA-N
XLogP2.70
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
bis(trifluoromethylsulfonyl)azanide;1-(methoxymethyl)-3-methylimidazol-3-ium
CID 23628825
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
CID 140963555
3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
CID 86606382
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87942546
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol (CID 153320976) is bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol is C[n+]1ccn(CCCCCCCCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol?
The InChIKey is HOCJYTAADMASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O.C2F6NO4S2/c1-13-9-10-14(12-13)8-6-4-2-3-5-7-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,12,15H,2-8,11H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol?
bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol has a molecular weight of 491.48 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol is sourced from PubChem (CID 153320976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).