2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium

C15H28F7N2O8S2+ — CID 139594820

IUPAC2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C15H27F7N2O8S2/c1-24(2,8-12(27)10-26)6-4-11(9-25)23(5-3-7-33(28,29)30)34(31,32)15(21,22)13(16,17)14(18,19)20/h11-12,25-27H,3-10H2,1-2H3/p+1
InChIKeyDVHYUBJUFWBZJS-UHFFFAOYSA-O
MW561.52 g/mol
LogP-0.13
Rot. Bonds15

About 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium

2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium (PubChem CID 139594820) has the molecular formula C15H28F7N2O8S2+ and a molecular weight of 561.52 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium
PubChem CID139594820
Molecular FormulaC15H28F7N2O8S2+
Molecular Weight561.52 g/mol
Exact Mass561.12
IUPAC Name2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C15H27F7N2O8S2/c1-24(2,8-12(27)10-26)6-4-11(9-25)23(5-3-7-33(28,29)30)34(31,32)15(21,22)13(16,17)14(18,19)20/h11-12,25-27H,3-10H2,1-2H3/p+1
InChIKeyDVHYUBJUFWBZJS-UHFFFAOYSA-O
XLogP-0.13
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 5-0.13
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'}

Analyze 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium?
The IUPAC name of 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium (CID 139594820) is 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium.
What is the SMILES notation for 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium?
The canonical SMILES for 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium is C[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium?
The InChIKey is DVHYUBJUFWBZJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27F7N2O8S2/c1-24(2,8-12(27)10-26)6-4-11(9-25)23(5-3-7-33(28,29)30)34(31,32)15(21,22)13(16,17)14(18,19)20/h11-12,25-27H,3-10H2,1-2H3/p+1.
What are the key properties of 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium?
2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium has a molecular weight of 561.52 g/mol, XLogP of -0.13, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-[3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]-4-hydroxybutyl]-dimethylazanium is sourced from PubChem (CID 139594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).