2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium

C11H18F7N2O4S+ — CID 139594618

IUPAC2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H17F7N2O4S/c1-20(2,7-4-8(21)22)6-3-5-19-25(23,24)11(17,18)9(12,13)10(14,15)16/h19H,3-7H2,1-2H3/p+1
InChIKeyCTCVZYAGLGZONY-UHFFFAOYSA-O
MW407.33 g/mol
LogP1.64
Rot. Bonds10

About 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium

2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium (PubChem CID 139594618) has the molecular formula C11H18F7N2O4S+ and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
PubChem CID139594618
Molecular FormulaC11H18F7N2O4S+
Molecular Weight407.33 g/mol
Exact Mass407.09
IUPAC Name2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H17F7N2O4S/c1-20(2,7-4-8(21)22)6-3-5-19-25(23,24)11(17,18)9(12,13)10(14,15)16/h19H,3-7H2,1-2H3/p+1
InChIKeyCTCVZYAGLGZONY-UHFFFAOYSA-O
XLogP1.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 51.64
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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Related Compounds

1-Hexanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-, acetate (1:1)
CID 44153129
PFSMbtB n=6
CID 15936209
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
PFSMbtA n=3
CID 139596595
PFSMbtA n=4
CID 139596939
N-(Carboxymethyl)-N,N-dimethyl-3-[[(perfluoropentyl)sulfonyl]amino]propanaminium
CID 139597193
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
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium (CID 139594618) is 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The InChIKey is CTCVZYAGLGZONY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17F7N2O4S/c1-20(2,7-4-8(21)22)6-3-5-19-25(23,24)11(17,18)9(12,13)10(14,15)16/h19H,3-7H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium has a molecular weight of 407.33 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium is sourced from PubChem (CID 139594618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).