1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide

C13H20F9IN2O2S — CID 154928644

IUPAC1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide
SMILESCCC[N+]1(CC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C13H20F9N2O2S.HI/c1-3-7-24(4-2)8-5-23(6-9-24)27(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyYTYDKDMTKRTNAO-UHFFFAOYSA-M
MW566.27 g/mol
LogP0.31
Rot. Bonds7

About 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide

1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide (PubChem CID 154928644) has the molecular formula C13H20F9IN2O2S and a molecular weight of 566.27 g/mol. Its IUPAC name is 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide
PubChem CID154928644
Molecular FormulaC13H20F9IN2O2S
Molecular Weight566.27 g/mol
Exact Mass566.01
IUPAC Name1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide
SMILESCCC[N+]1(CC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C13H20F9N2O2S.HI/c1-3-7-24(4-2)8-5-23(6-9-24)27(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyYTYDKDMTKRTNAO-UHFFFAOYSA-M
XLogP0.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
CID 154928651
1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
CID 44887801
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
1-ethyl-1-propylpyrrolidin-1-ium chloride
CID 66776312
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazine;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-4-propylpiperazine
CID 163642411
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 59362006
1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
CID 22639345
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide?
The IUPAC name of 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide (CID 154928644) is 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide.
What is the SMILES notation for 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide?
The canonical SMILES for 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide is CCC[N+]1(CC)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-].
What is the InChIKey of 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide?
The InChIKey is YTYDKDMTKRTNAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20F9N2O2S.HI/c1-3-7-24(4-2)8-5-23(6-9-24)27(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide?
1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide has a molecular weight of 566.27 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide is sourced from PubChem (CID 154928644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).