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

C13H20F9N2O4S+ — CID 139596242

IUPAC3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F9N2O4S/c1-24(2,3)8-4-6-23(7-5-9(25)26)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-8H2,1-3H3/p+1
InChIKeyNKBJZWLANCTRAP-UHFFFAOYSA-O
MW471.36 g/mol
LogP2.61
Rot. Bonds11

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

3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium (PubChem CID 139596242) has the molecular formula C13H20F9N2O4S+ and a molecular weight of 471.36 g/mol. Its IUPAC name is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium
PubChem CID139596242
Molecular FormulaC13H20F9N2O4S+
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F9N2O4S/c1-24(2,3)8-4-6-23(7-5-9(25)26)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-8H2,1-3H3/p+1
InChIKeyNKBJZWLANCTRAP-UHFFFAOYSA-O
XLogP2.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium (CID 139596242) is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium is C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium?
The InChIKey is NKBJZWLANCTRAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19F9N2O4S/c1-24(2,3)8-4-6-23(7-5-9(25)26)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-8H2,1-3H3/p+1.
What are the key properties of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium?
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium has a molecular weight of 471.36 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 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-trimethylazanium is sourced from PubChem (CID 139596242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).