2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium

C14H28F5N2O8S2+ — CID 139596067

IUPAC2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C14H27F5N2O8S2/c1-21(2,8-12(24)10-23)6-4-11(9-22)20(5-3-7-30(25,26)27)31(28,29)14(18,19)13(15,16)17/h11-12,22-24H,3-10H2,1-2H3/p+1
InChIKeyMKABTQXTRQQXEW-UHFFFAOYSA-O
MW511.51 g/mol
LogP-0.77
Rot. Bonds14

About 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium

2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium (PubChem CID 139596067) has the molecular formula C14H28F5N2O8S2+ and a molecular weight of 511.51 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium
PubChem CID139596067
Molecular FormulaC14H28F5N2O8S2+
Molecular Weight511.51 g/mol
Exact Mass511.12
IUPAC Name2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C14H27F5N2O8S2/c1-21(2,8-12(24)10-23)6-4-11(9-22)20(5-3-7-30(25,26)27)31(28,29)14(18,19)13(15,16)17/h11-12,22-24H,3-10H2,1-2H3/p+1
InChIKeyMKABTQXTRQQXEW-UHFFFAOYSA-O
XLogP-0.77
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium?
The IUPAC name of 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium (CID 139596067) is 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium.
What is the SMILES notation for 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium?
The canonical SMILES for 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium is C[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium?
The InChIKey is MKABTQXTRQQXEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27F5N2O8S2/c1-21(2,8-12(24)10-23)6-4-11(9-22)20(5-3-7-30(25,26)27)31(28,29)14(18,19)13(15,16)17/h11-12,22-24H,3-10H2,1-2H3/p+1.
What are the key properties of 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium?
2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium has a molecular weight of 511.51 g/mol, XLogP of -0.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium is sourced from PubChem (CID 139596067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).