dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

C14H22F11N2O5S2+ — CID 139594930

IUPACdimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)C(F)(F)F
InChIInChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3/p+1
InChIKeyFLZXDOGZXYXNOM-UHFFFAOYSA-O
MW571.45 g/mol
LogP3.05
Rot. Bonds13

About dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 139594930) has the molecular formula C14H22F11N2O5S2+ and a molecular weight of 571.45 g/mol. Its IUPAC name is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID139594930
Molecular FormulaC14H22F11N2O5S2+
Molecular Weight571.45 g/mol
Exact Mass571.08
IUPAC Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)C(F)(F)F
InChIInChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3/p+1
InChIKeyFLZXDOGZXYXNOM-UHFFFAOYSA-O
XLogP3.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 53.05
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(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (CID 139594930) is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)C(F)(F)F.
What is the InChIKey of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is FLZXDOGZXYXNOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3/p+1.
What are the key properties of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 571.45 g/mol, XLogP of 3.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139594930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).