(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium

C17H26F13N2O10S3+ — CID 139595279

IUPAC(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C17H25F13N2O10S3/c1-32(2,7-11(34)9-44(38,39)40)5-3-4-31(6-10(33)8-43(35,36)37)45(41,42)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h10-11,33-34H,3-9H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyHQILQIXAHVRCNF-UHFFFAOYSA-O
MW761.57 g/mol
LogP1.28
Rot. Bonds18

About (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium

(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139595279) has the molecular formula C17H26F13N2O10S3+ and a molecular weight of 761.57 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139595279
Molecular FormulaC17H26F13N2O10S3+
Molecular Weight761.57 g/mol
Exact Mass761.05
IUPAC Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C17H25F13N2O10S3/c1-32(2,7-11(34)9-44(38,39)40)5-3-4-31(6-10(33)8-43(35,36)37)45(41,42)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h10-11,33-34H,3-9H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyHQILQIXAHVRCNF-UHFFFAOYSA-O
XLogP1.28
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.57
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (CID 139595279) is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is HQILQIXAHVRCNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25F13N2O10S3/c1-32(2,7-11(34)9-44(38,39)40)5-3-4-31(6-10(33)8-43(35,36)37)45(41,42)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h10-11,33-34H,3-9H2,1-2H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 761.57 g/mol, XLogP of 1.28, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139595279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).