bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium

C16H26F10N2O4S2 — CID 141351001

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26N.C4F10NO4S2/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-12H2,1-2H3;/q+1;-1
InChIKeyHVCYSMDYRMBECZ-UHFFFAOYSA-N
MW564.51 g/mol
LogP5.53
Rot. Bonds9

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium (PubChem CID 141351001) has the molecular formula C16H26F10N2O4S2 and a molecular weight of 564.51 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
PubChem CID141351001
Molecular FormulaC16H26F10N2O4S2
Molecular Weight564.51 g/mol
Exact Mass564.12
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26N.C4F10NO4S2/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-12H2,1-2H3;/q+1;-1
InChIKeyHVCYSMDYRMBECZ-UHFFFAOYSA-N
XLogP5.53
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
CID 175985522
CID 175985522
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87356479
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium (CID 141351001) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium is CCCCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium?
The InChIKey is HVCYSMDYRMBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N.C4F10NO4S2/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-12H2,1-2H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium has a molecular weight of 564.51 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 141351001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).