3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium

C15H18F17N2O2S+ — CID 139594654

IUPAC3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium
SMILESCN(CCC[N+](C)(C)C)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)F
InChIInChI=1S/C15H18F17N2O2S/c1-33(6-5-7-34(2,3)4)37(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h5-7H2,1-4H3/q+1
InChIKeyCZLOVMCKXAUUND-UHFFFAOYSA-N
MW613.35 g/mol
LogP5.31
Rot. Bonds12

About 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium

3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium (PubChem CID 139594654) has the molecular formula C15H18F17N2O2S+ and a molecular weight of 613.35 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium
PubChem CID139594654
Molecular FormulaC15H18F17N2O2S+
Molecular Weight613.35 g/mol
Exact Mass613.08
IUPAC Name3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium
SMILESCN(CCC[N+](C)(C)C)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)F
InChIInChI=1S/C15H18F17N2O2S/c1-33(6-5-7-34(2,3)4)37(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h5-7H2,1-4H3/q+1
InChIKeyCZLOVMCKXAUUND-UHFFFAOYSA-N
XLogP5.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium (CID 139594654) is 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium is CN(CCC[N+](C)(C)C)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)F.
What is the InChIKey of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium?
The InChIKey is CZLOVMCKXAUUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F17N2O2S/c1-33(6-5-7-34(2,3)4)37(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h5-7H2,1-4H3/q+1.
What are the key properties of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium?
3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium has a molecular weight of 613.35 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]propyl-trimethylazanium is sourced from PubChem (CID 139594654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).