1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium

C21H28F19NO3S — CID 139829162

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C9HF19O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h5-12H2,1-4H3;(H,29,30,31)/q+1;/p-1
InChIKeyOHBBWZPSXAFJQD-UHFFFAOYSA-M
MW735.49 g/mol
LogP8.58
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium (PubChem CID 139829162) has the molecular formula C21H28F19NO3S and a molecular weight of 735.49 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
PubChem CID139829162
Molecular FormulaC21H28F19NO3S
Molecular Weight735.49 g/mol
Exact Mass735.15
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C9HF19O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h5-12H2,1-4H3;(H,29,30,31)/q+1;/p-1
InChIKeyOHBBWZPSXAFJQD-UHFFFAOYSA-M
XLogP8.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.49
LogP ≤ 58.58
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium (CID 139829162) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium?
The InChIKey is OHBBWZPSXAFJQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C9HF19O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h5-12H2,1-4H3;(H,29,30,31)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium has a molecular weight of 735.49 g/mol, XLogP of 8.58, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium is sourced from PubChem (CID 139829162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).