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

C17H22F13N2O6S+ — CID 15936195

IUPAC2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C17H21F13N2O6S/c1-32(2,9-5-11(35)36)8-3-6-31(7-4-10(33)34)39(37,38)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-9H2,1-2H3,(H-,33,34,35,36)/p+1
InChIKeySFCBLTGKAPVNIN-UHFFFAOYSA-O
MW629.41 g/mol
LogP3.73
Rot. Bonds16

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

2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 15936195) has the molecular formula C17H22F13N2O6S+ and a molecular weight of 629.41 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID15936195
Molecular FormulaC17H22F13N2O6S+
Molecular Weight629.41 g/mol
Exact Mass629.10
IUPAC Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C17H21F13N2O6S/c1-32(2,9-5-11(35)36)8-3-6-31(7-4-10(33)34)39(37,38)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-9H2,1-2H3,(H-,33,34,35,36)/p+1
InChIKeySFCBLTGKAPVNIN-UHFFFAOYSA-O
XLogP3.73
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (CID 15936195) is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is SFCBLTGKAPVNIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21F13N2O6S/c1-32(2,9-5-11(35)36)8-3-6-31(7-4-10(33)34)39(37,38)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-9H2,1-2H3,(H-,33,34,35,36)/p+1.
What are the key properties of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 629.41 g/mol, XLogP of 3.73, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 15936195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).