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

C14H24F9N2O6S2+ — CID 139597279

IUPAC2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F9N2O6S2/c1-25(2,8-9-26)7-3-5-24(6-4-10-32(27,28)29)33(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h26H,3-10H2,1-2H3/p+1
InChIKeyUFLUYVACICEHCZ-UHFFFAOYSA-O
MW551.47 g/mol
LogP1.78
Rot. Bonds14

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

2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium (PubChem CID 139597279) has the molecular formula C14H24F9N2O6S2+ and a molecular weight of 551.47 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium
PubChem CID139597279
Molecular FormulaC14H24F9N2O6S2+
Molecular Weight551.47 g/mol
Exact Mass551.09
IUPAC Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F9N2O6S2/c1-25(2,8-9-26)7-3-5-24(6-4-10-32(27,28)29)33(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h26H,3-10H2,1-2H3/p+1
InChIKeyUFLUYVACICEHCZ-UHFFFAOYSA-O
XLogP1.78
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium (CID 139597279) is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium is C[N+](C)(CCO)CCCN(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 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The InChIKey is UFLUYVACICEHCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23F9N2O6S2/c1-25(2,8-9-26)7-3-5-24(6-4-10-32(27,28)29)33(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h26H,3-10H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium has a molecular weight of 551.47 g/mol, XLogP of 1.78, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azanium is sourced from PubChem (CID 139597279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).