1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H20F9NO3S — CID 87815106

IUPAC1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4HF9O3S/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBFLKLSIVVFRLMF-UHFFFAOYSA-M
MW441.36 g/mol
LogP3.98
Rot. Bonds6

About 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87815106) has the molecular formula C13H20F9NO3S and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87815106
Molecular FormulaC13H20F9NO3S
Molecular Weight441.36 g/mol
Exact Mass441.10
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4HF9O3S/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBFLKLSIVVFRLMF-UHFFFAOYSA-M
XLogP3.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87815106) is 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BFLKLSIVVFRLMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C4HF9O3S/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 441.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87815106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).