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

C12H18F9N2O4S+ — CID 162420439

IUPAC3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)/p+1
InChIKeyGYXGVPIUSNEEIR-UHFFFAOYSA-O
MW457.34 g/mol
LogP1.05
Rot. Bonds11

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

3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium (PubChem CID 162420439) has the molecular formula C12H18F9N2O4S+ and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium
PubChem CID162420439
Molecular FormulaC12H18F9N2O4S+
Molecular Weight457.34 g/mol
Exact Mass457.08
IUPAC Name3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)/p+1
InChIKeyGYXGVPIUSNEEIR-UHFFFAOYSA-O
XLogP1.05
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium (CID 162420439) is 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium is C[NH+](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-dimethylazanium?
The InChIKey is GYXGVPIUSNEEIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)/p+1.
What are the key properties of 3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium?
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethylazanium has a molecular weight of 457.34 g/mol, XLogP of 1.05, 11 rotatable bonds, 2 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-dimethylazanium is sourced from PubChem (CID 162420439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).