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

C14H22F7N2O6S+ — CID 139598293

IUPAC2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C14H21F7N2O6S/c1-23(2,9-5-11(26)27)8-3-6-22(7-4-10(24)25)30(28,29)14(20,21)12(15,16)13(17,18)19/h3-9H2,1-2H3,(H-,24,25,26,27)/p+1
InChIKeyZWZORHDEAVPZCQ-UHFFFAOYSA-O
MW479.39 g/mol
LogP1.82
Rot. Bonds13

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

2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139598293) has the molecular formula C14H22F7N2O6S+ and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139598293
Molecular FormulaC14H22F7N2O6S+
Molecular Weight479.39 g/mol
Exact Mass479.11
IUPAC Name2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C14H21F7N2O6S/c1-23(2,9-5-11(26)27)8-3-6-22(7-4-10(24)25)30(28,29)14(20,21)12(15,16)13(17,18)19/h3-9H2,1-2H3,(H-,24,25,26,27)/p+1
InChIKeyZWZORHDEAVPZCQ-UHFFFAOYSA-O
XLogP1.82
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium (CID 139598293) is 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is ZWZORHDEAVPZCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F7N2O6S/c1-23(2,9-5-11(26)27)8-3-6-22(7-4-10(24)25)30(28,29)14(20,21)12(15,16)13(17,18)19/h3-9H2,1-2H3,(H-,24,25,26,27)/p+1.
What are the key properties of 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 479.39 g/mol, XLogP of 1.82, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139598293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).