dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

C13H22F9N2O5S2+ — CID 139594229

IUPACdimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F9N2O5S2/c1-23(6-4-7-24(2,3)8-5-9-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-9H2,1-3H3/p+1
InChIKeyASTROXKUROKGII-UHFFFAOYSA-O
MW521.44 g/mol
LogP2.42
Rot. Bonds12

About dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 139594229) has the molecular formula C13H22F9N2O5S2+ and a molecular weight of 521.44 g/mol. Its IUPAC name is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID139594229
Molecular FormulaC13H22F9N2O5S2+
Molecular Weight521.44 g/mol
Exact Mass521.08
IUPAC Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F9N2O5S2/c1-23(6-4-7-24(2,3)8-5-9-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-9H2,1-3H3/p+1
InChIKeyASTROXKUROKGII-UHFFFAOYSA-O
XLogP2.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (CID 139594229) is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium is CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is ASTROXKUROKGII-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F9N2O5S2/c1-23(6-4-7-24(2,3)8-5-9-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-9H2,1-3H3/p+1.
What are the key properties of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 521.44 g/mol, XLogP of 2.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139594229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).