2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium

C15H22F9N2O6S+ — CID 138394451

IUPAC2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCC(=O)O
InChIInChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p+1
InChIKeyMCEHNRJGXCTCKQ-UHFFFAOYSA-O
MW529.40 g/mol
LogP2.46
Rot. Bonds14

About 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium

2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 138394451) has the molecular formula C15H22F9N2O6S+ and a molecular weight of 529.40 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID138394451
Molecular FormulaC15H22F9N2O6S+
Molecular Weight529.40 g/mol
Exact Mass529.10
IUPAC Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCC(=O)O
InChIInChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p+1
InChIKeyMCEHNRJGXCTCKQ-UHFFFAOYSA-O
XLogP2.46
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.40
LogP ≤ 52.46
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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Related Compounds

PFSMbtB n=6
CID 15936209
PFSMbtB n=3
CID 139594618
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluorohexylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 15936195
N-[3-(Dimethylamino)propyl]-N-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine
CID 138394389
Sodium 3-{[3-(dimethylamino)propyl][(tridecafluorohexyl)sulfonyl]amino}propanoate
CID 138394390
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
Perfluorobutanesulfonamido betaine carboxylate
CID 138394450

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium (CID 138394451) is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is MCEHNRJGXCTCKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p+1.
What are the key properties of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 529.40 g/mol, XLogP of 2.46, 14 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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 138394451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).