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

C16H21F13N2O4S — CID 3034768

IUPAC2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate
SMILESCN(CCC[N+](C)(C)CC(=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/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3
InChIKeyIXKVVULTIBZSFS-UHFFFAOYSA-N
MW584.40 g/mol
LogP2.59
Rot. Bonds14

About 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate (PubChem CID 3034768) has the molecular formula C16H21F13N2O4S and a molecular weight of 584.40 g/mol. Its IUPAC name is 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate
PubChem CID3034768
Molecular FormulaC16H21F13N2O4S
Molecular Weight584.40 g/mol
Exact Mass584.10
IUPAC Name2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate
SMILESCN(CCC[N+](C)(C)CC(=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/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3
InChIKeyIXKVVULTIBZSFS-UHFFFAOYSA-N
XLogP2.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.40
LogP ≤ 52.59
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 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate (CID 3034768) is 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate is CN(CCC[N+](C)(C)CC(=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 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate?
The InChIKey is IXKVVULTIBZSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3.
What are the key properties of 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate has a molecular weight of 584.40 g/mol, XLogP of 2.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azaniumyl]acetate is sourced from PubChem (CID 3034768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).