1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide

C10H14F9IN2O2S — CID 154928651

IUPAC1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C10H14F9N2O2S.HI/c1-21(2)5-3-20(4-6-21)24(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCAZHFGTYGACKSG-UHFFFAOYSA-M
MW524.19 g/mol
LogP-0.86
Rot. Bonds4

About 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide

1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide (PubChem CID 154928651) has the molecular formula C10H14F9IN2O2S and a molecular weight of 524.19 g/mol. Its IUPAC name is 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
PubChem CID154928651
Molecular FormulaC10H14F9IN2O2S
Molecular Weight524.19 g/mol
Exact Mass523.97
IUPAC Name1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C10H14F9N2O2S.HI/c1-21(2)5-3-20(4-6-21)24(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCAZHFGTYGACKSG-UHFFFAOYSA-M
XLogP-0.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.19
LogP ≤ 5-0.86
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

1-ethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-propylpiperazin-1-ium iodide
CID 154928644
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
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
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
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 87842553
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylphosphane
CID 152575055

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide (CID 154928651) is 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide is C[N+]1(C)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-].
What is the InChIKey of 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide?
The InChIKey is CAZHFGTYGACKSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14F9N2O2S.HI/c1-21(2)5-3-20(4-6-21)24(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide?
1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide has a molecular weight of 524.19 g/mol, XLogP of -0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide is sourced from PubChem (CID 154928651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).