3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

C14H26F7N2O10S3+ — CID 139598249

IUPAC3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C14H25F7N2O10S3/c1-23(2,7-11(25)9-35(29,30)31)5-3-4-22(6-10(24)8-34(26,27)28)36(32,33)14(20,21)12(15,16)13(17,18)19/h10-11,24-25H,3-9H2,1-2H3,(H-,26,27,28,29,30,31)/p+1
InChIKeyZRFZLMATEPZSPR-UHFFFAOYSA-O
MW611.55 g/mol
LogP-0.63
Rot. Bonds15

About 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 139598249) has the molecular formula C14H26F7N2O10S3+ and a molecular weight of 611.55 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID139598249
Molecular FormulaC14H26F7N2O10S3+
Molecular Weight611.55 g/mol
Exact Mass611.06
IUPAC Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C14H25F7N2O10S3/c1-23(2,7-11(25)9-35(29,30)31)5-3-4-22(6-10(24)8-34(26,27)28)36(32,33)14(20,21)12(15,16)13(17,18)19/h10-11,24-25H,3-9H2,1-2H3,(H-,26,27,28,29,30,31)/p+1
InChIKeyZRFZLMATEPZSPR-UHFFFAOYSA-O
XLogP-0.63
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.55
LogP ≤ 5-0.63
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 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (CID 139598249) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is C[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is ZRFZLMATEPZSPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25F7N2O10S3/c1-23(2,7-11(25)9-35(29,30)31)5-3-4-22(6-10(24)8-34(26,27)28)36(32,33)14(20,21)12(15,16)13(17,18)19/h10-11,24-25H,3-9H2,1-2H3,(H-,26,27,28,29,30,31)/p+1.
What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 611.55 g/mol, XLogP of -0.63, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 139598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).