2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate

C15H21F9N2O3S — CID 138394292

IUPAC2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C15H21F9N2O3S/c1-26(2,8-11(28)29)6-3-5-25-10(27)9-30-7-4-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3,(H-,25,27,28,29)
InChIKeyBPAWUUWJZZQNHZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP1.91
Rot. Bonds13

About 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate (PubChem CID 138394292) has the molecular formula C15H21F9N2O3S and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate
PubChem CID138394292
Molecular FormulaC15H21F9N2O3S
Molecular Weight480.39 g/mol
Exact Mass480.11
IUPAC Name2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C15H21F9N2O3S/c1-26(2,8-11(28)29)6-3-5-25-10(27)9-30-7-4-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3,(H-,25,27,28,29)
InChIKeyBPAWUUWJZZQNHZ-UHFFFAOYSA-N
XLogP1.91
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate (CID 138394292) is 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate is C[N+](C)(CCCNC(=O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate?
The InChIKey is BPAWUUWJZZQNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9N2O3S/c1-26(2,8-11(28)29)6-3-5-25-10(27)9-30-7-4-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3,(H-,25,27,28,29).
What are the key properties of 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate has a molecular weight of 480.39 g/mol, XLogP of 1.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate is sourced from PubChem (CID 138394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).