2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium

C14H18F13N2O4S+ — CID 15936209

IUPAC2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C14H17F13N2O4S/c1-29(2,7-4-8(30)31)6-3-5-28-34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-7H2,1-2H3/p+1
InChIKeyYMWSFPVNOMOHTB-UHFFFAOYSA-O
MW557.35 g/mol
LogP3.54
Rot. Bonds13

About 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium

2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (PubChem CID 15936209) has the molecular formula C14H18F13N2O4S+ and a molecular weight of 557.35 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
PubChem CID15936209
Molecular FormulaC14H18F13N2O4S+
Molecular Weight557.35 g/mol
Exact Mass557.08
IUPAC Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C14H17F13N2O4S/c1-29(2,7-4-8(30)31)6-3-5-28-34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-7H2,1-2H3/p+1
InChIKeyYMWSFPVNOMOHTB-UHFFFAOYSA-O
XLogP3.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.35
LogP ≤ 53.54
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (CID 15936209) is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The InChIKey is YMWSFPVNOMOHTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17F13N2O4S/c1-29(2,7-4-8(30)31)6-3-5-28-34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-7H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium has a molecular weight of 557.35 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium is sourced from PubChem (CID 15936209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).