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

C14H20F9N2O6S+ — CID 138394452

IUPAC3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H19F9N2O6S/c1-25(2,8-10(28)29)7-3-5-24(6-4-9(26)27)32(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeyUHZQIGSIOSKJND-UHFFFAOYSA-O
MW515.37 g/mol
LogP2.07
Rot. Bonds13

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

3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium (PubChem CID 138394452) has the molecular formula C14H20F9N2O6S+ and a molecular weight of 515.37 g/mol. Its IUPAC name is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
PubChem CID138394452
Molecular FormulaC14H20F9N2O6S+
Molecular Weight515.37 g/mol
Exact Mass515.09
IUPAC Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H19F9N2O6S/c1-25(2,8-10(28)29)7-3-5-24(6-4-9(26)27)32(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeyUHZQIGSIOSKJND-UHFFFAOYSA-O
XLogP2.07
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 52.07
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

2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
CID 165364649
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
CID 15936195
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
3-[2-[3-[dimethyl(oxido)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N,N-dimethylpropan-1-amine oxide
CID 165364433
2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
CID 171040219
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 163324006
3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 165364585
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
CID 139595892
3-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propane-1-sulfonate
CID 165364448
3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
CID 171040206

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium (CID 138394452) is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-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)CC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is UHZQIGSIOSKJND-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19F9N2O6S/c1-25(2,8-10(28)29)7-3-5-24(6-4-9(26)27)32(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H-,26,27,28,29)/p+1.
What are the key properties of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium?
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 515.37 g/mol, XLogP of 2.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 138394452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).