bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium

C22H42F6N2O4S2 — CID 156625546

IUPACbis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium
SMILESCCCCCCCCCCCCCC[NH+]1CCCC(C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H41N.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-20(2)19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20H,3-19H2,1-2H3;/q;-1/p+1
InChIKeyHXAMCFOFDJOVDD-UHFFFAOYSA-O
MW576.71 g/mol
LogP6.06
Rot. Bonds15

About bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium

bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium (PubChem CID 156625546) has the molecular formula C22H42F6N2O4S2 and a molecular weight of 576.71 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium
PubChem CID156625546
Molecular FormulaC22H42F6N2O4S2
Molecular Weight576.71 g/mol
Exact Mass576.25
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium
SMILESCCCCCCCCCCCCCC[NH+]1CCCC(C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H41N.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-20(2)19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20H,3-19H2,1-2H3;/q;-1/p+1
InChIKeyHXAMCFOFDJOVDD-UHFFFAOYSA-O
XLogP6.06
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-decyl-3-methylpiperidin-1-ium
CID 156625438
3-methyl-1-pentylpiperidin-1-ium fluoride
CID 171569865
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
CID 156625526
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium (CID 156625546) is bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium is CCCCCCCCCCCCCC[NH+]1CCCC(C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium?
The InChIKey is HXAMCFOFDJOVDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41N.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-20(2)19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20H,3-19H2,1-2H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium has a molecular weight of 576.71 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium is sourced from PubChem (CID 156625546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).