2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium

C10H18F5N2O4S+ — CID 163324122

IUPAC2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H17F5N2O4S/c1-17(2,7-4-8(18)19)6-3-5-16-22(20,21)10(14,15)9(11,12)13/h16H,3-7H2,1-2H3/p+1
InChIKeySTAWAOIHWCSWEM-UHFFFAOYSA-O
MW357.32 g/mol
LogP1.00
Rot. Bonds9

About 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium

2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium (PubChem CID 163324122) has the molecular formula C10H18F5N2O4S+ and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium
PubChem CID163324122
Molecular FormulaC10H18F5N2O4S+
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H17F5N2O4S/c1-17(2,7-4-8(18)19)6-3-5-16-22(20,21)10(14,15)9(11,12)13/h16H,3-7H2,1-2H3/p+1
InChIKeySTAWAOIHWCSWEM-UHFFFAOYSA-O
XLogP1.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium (CID 163324122) is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium?
The InChIKey is STAWAOIHWCSWEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17F5N2O4S/c1-17(2,7-4-8(18)19)6-3-5-16-22(20,21)10(14,15)9(11,12)13/h16H,3-7H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium has a molecular weight of 357.32 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azanium is sourced from PubChem (CID 163324122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).