methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H24F9NO3S — CID 21079911

IUPACmethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H24N.C4HF9O3S/c1-5-8-11(4,9-6-2)10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-10H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPUOTYQSEGSCMMC-UHFFFAOYSA-M
MW457.40 g/mol
LogP4.62
Rot. Bonds9

About methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079911) has the molecular formula C14H24F9NO3S and a molecular weight of 457.40 g/mol. Its IUPAC name is methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079911
Molecular FormulaC14H24F9NO3S
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC Namemethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H24N.C4HF9O3S/c1-5-8-11(4,9-6-2)10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-10H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPUOTYQSEGSCMMC-UHFFFAOYSA-M
XLogP4.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.62
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 methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079911) is methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PUOTYQSEGSCMMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N.C4HF9O3S/c1-5-8-11(4,9-6-2)10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-10H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 457.40 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).