3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate

C17H23F13N2O4S — CID 3034769

IUPAC3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate
SMILESCN(CCC[N+](C)(C)CCC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3
InChIKeyTUOHUMKQNSQWKE-UHFFFAOYSA-N
MW598.42 g/mol
LogP2.98
Rot. Bonds15

About 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate

3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate (PubChem CID 3034769) has the molecular formula C17H23F13N2O4S and a molecular weight of 598.42 g/mol. Its IUPAC name is 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate
PubChem CID3034769
Molecular FormulaC17H23F13N2O4S
Molecular Weight598.42 g/mol
Exact Mass598.12
IUPAC Name3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate
SMILESCN(CCC[N+](C)(C)CCC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3
InChIKeyTUOHUMKQNSQWKE-UHFFFAOYSA-N
XLogP2.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate (CID 3034769) is 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate is CN(CCC[N+](C)(C)CCC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate?
The InChIKey is TUOHUMKQNSQWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3.
What are the key properties of 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate?
3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate has a molecular weight of 598.42 g/mol, XLogP of 2.98, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]propanoate is sourced from PubChem (CID 3034769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).