2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium

C15H22F11N2O4S+ — CID 139595873

IUPAC2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
SMILESCCN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F11N2O4S/c1-4-27(7-5-8-28(2,3)9-6-10(29)30)33(31,32)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h4-9H2,1-3H3/p+1
InChIKeyLBSPBWFYGOFCIQ-UHFFFAOYSA-O
MW535.40 g/mol
LogP3.64
Rot. Bonds13

About 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium

2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139595873) has the molecular formula C15H22F11N2O4S+ and a molecular weight of 535.40 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139595873
Molecular FormulaC15H22F11N2O4S+
Molecular Weight535.40 g/mol
Exact Mass535.11
IUPAC Name2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
SMILESCCN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F11N2O4S/c1-4-27(7-5-8-28(2,3)9-6-10(29)30)33(31,32)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h4-9H2,1-3H3/p+1
InChIKeyLBSPBWFYGOFCIQ-UHFFFAOYSA-O
XLogP3.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 53.64
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

1-propanaminium, n-(2-carboxyethyl)-n,n-dimethyl-3-(methyl((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CID 3034769
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

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (CID 139595873) is 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium is CCN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is LBSPBWFYGOFCIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F11N2O4S/c1-4-27(7-5-8-28(2,3)9-6-10(29)30)33(31,32)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h4-9H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 535.40 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139595873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).