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

C16H26F11N2O10S3+ — CID 139594166

IUPAC(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C16H25F11N2O10S3/c1-29(2,7-11(31)9-41(35,36)37)5-3-4-28(6-10(30)8-40(32,33)34)42(38,39)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h10-11,30-31H,3-9H2,1-2H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyAIMOKUHEHJVQRJ-UHFFFAOYSA-O
MW711.57 g/mol
LogP0.64
Rot. Bonds17

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

(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139594166) has the molecular formula C16H26F11N2O10S3+ and a molecular weight of 711.57 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139594166
Molecular FormulaC16H26F11N2O10S3+
Molecular Weight711.57 g/mol
Exact Mass711.06
IUPAC Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C16H25F11N2O10S3/c1-29(2,7-11(31)9-41(35,36)37)5-3-4-28(6-10(30)8-40(32,33)34)42(38,39)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h10-11,30-31H,3-9H2,1-2H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyAIMOKUHEHJVQRJ-UHFFFAOYSA-O
XLogP0.64
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.57
LogP ≤ 50.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (CID 139594166) is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is AIMOKUHEHJVQRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25F11N2O10S3/c1-29(2,7-11(31)9-41(35,36)37)5-3-4-28(6-10(30)8-40(32,33)34)42(38,39)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h10-11,30-31H,3-9H2,1-2H3,(H-,32,33,34,35,36,37)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 711.57 g/mol, XLogP of 0.64, 17 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)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).