3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate

C14H17F13N2O4S — CID 15936208

IUPAC3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate
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
InChIKeyYMWSFPVNOMOHTB-UHFFFAOYSA-N
MW556.34 g/mol
LogP2.21
Rot. Bonds13

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

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate (PubChem CID 15936208) has the molecular formula C14H17F13N2O4S and a molecular weight of 556.34 g/mol. Its IUPAC name is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate
PubChem CID15936208
Molecular FormulaC14H17F13N2O4S
Molecular Weight556.34 g/mol
Exact Mass556.07
IUPAC Name3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate
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
InChIKeyYMWSFPVNOMOHTB-UHFFFAOYSA-N
XLogP2.21
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139596417
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-hydroxy-dimethylazanium
CID 163324069
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propan-1-amine oxide
CID 165364501
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
CID 138395010
3,4-dihydroxybutyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597766
2-[diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azaniumyl]acetate
CID 58963622
2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139595259
N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propan-1-amine oxide
CID 130266611
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
CID 141055320
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
CID 57144434
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate (CID 15936208) is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate 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 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate?
The InChIKey is YMWSFPVNOMOHTB-UHFFFAOYSA-N. 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.
What are the key properties of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate?
3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate has a molecular weight of 556.34 g/mol, XLogP of 2.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate is sourced from PubChem (CID 15936208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).