4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium

C24H34F17N2O2S+ — CID 5172541

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium
SMILESCCCCCC[N+]1(CCCCCC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C24H34F17N2O2S/c1-3-5-7-9-13-43(14-10-8-6-4-2)15-11-42(12-16-43)46(44,45)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-16H2,1-2H3/q+1
InChIKeyYOUXGCJGSVTOFI-UHFFFAOYSA-N
MW737.58 g/mol
LogP8.58
Rot. Bonds18

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium (PubChem CID 5172541) has the molecular formula C24H34F17N2O2S+ and a molecular weight of 737.58 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium
PubChem CID5172541
Molecular FormulaC24H34F17N2O2S+
Molecular Weight737.58 g/mol
Exact Mass737.21
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium
SMILESCCCCCC[N+]1(CCCCCC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C24H34F17N2O2S/c1-3-5-7-9-13-43(14-10-8-6-4-2)15-11-42(12-16-43)46(44,45)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-16H2,1-2H3/q+1
InChIKeyYOUXGCJGSVTOFI-UHFFFAOYSA-N
XLogP8.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium with MolForge

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Related Compounds

1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide
CID 154928644
1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
CID 154928651
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1,1-didecylaziridin-1-ium
CID 87392693
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium (CID 5172541) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium is CCCCCC[N+]1(CCCCCC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium?
The InChIKey is YOUXGCJGSVTOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F17N2O2S/c1-3-5-7-9-13-43(14-10-8-6-4-2)15-11-42(12-16-43)46(44,45)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-16H2,1-2H3/q+1.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium has a molecular weight of 737.58 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dihexylpiperazin-1-ium is sourced from PubChem (CID 5172541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).