1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide

C17H26F9IN2O3S — CID 154928656

IUPAC1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide
SMILESCCCCCCCC(=O)[N+]1(C)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C17H26F9N2O3S.HI/c1-3-4-5-6-7-8-13(29)28(2)11-9-27(10-12-28)32(30,31)17(25,26)15(20,21)14(18,19)16(22,23)24;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyAKKSSUVDAMMJCL-UHFFFAOYSA-M
MW636.36 g/mol
LogP1.40
Rot. Bonds10

About 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide

1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide (PubChem CID 154928656) has the molecular formula C17H26F9IN2O3S and a molecular weight of 636.36 g/mol. Its IUPAC name is 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide.

Molecular Properties

Compound Name1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide
PubChem CID154928656
Molecular FormulaC17H26F9IN2O3S
Molecular Weight636.36 g/mol
Exact Mass636.06
IUPAC Name1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide
SMILESCCCCCCCC(=O)[N+]1(C)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[I-]
InChIInChI=1S/C17H26F9N2O3S.HI/c1-3-4-5-6-7-8-13(29)28(2)11-9-27(10-12-28)32(30,31)17(25,26)15(20,21)14(18,19)16(22,23)24;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyAKKSSUVDAMMJCL-UHFFFAOYSA-M
XLogP1.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

What is the IUPAC name of 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide?
The IUPAC name of 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide (CID 154928656) is 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide.
What is the SMILES notation for 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide?
The canonical SMILES for 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide is CCCCCCCC(=O)[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-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide?
The InChIKey is AKKSSUVDAMMJCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26F9N2O3S.HI/c1-3-4-5-6-7-8-13(29)28(2)11-9-27(10-12-28)32(30,31)17(25,26)15(20,21)14(18,19)16(22,23)24;/h3-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide?
1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide has a molecular weight of 636.36 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium-1-yl]octan-1-one iodide is sourced from PubChem (CID 154928656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).