3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

C15H22F11N2O7S2+ — CID 139596035

IUPAC3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H21F11N2O7S2/c1-28(2,7-4-8-36(31,32)33)6-3-5-27(9-10(29)30)37(34,35)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h3-9H2,1-2H3,(H-,29,30,31,32,33)/p+1
InChIKeyMEMWBAFWGGFXDJ-UHFFFAOYSA-O
MW615.46 g/mol
LogP2.51
Rot. Bonds15

About 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139596035) has the molecular formula C15H22F11N2O7S2+ and a molecular weight of 615.46 g/mol. Its IUPAC name is 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139596035
Molecular FormulaC15H22F11N2O7S2+
Molecular Weight615.46 g/mol
Exact Mass615.07
IUPAC Name3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H21F11N2O7S2/c1-28(2,7-4-8-36(31,32)33)6-3-5-27(9-10(29)30)37(34,35)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h3-9H2,1-2H3,(H-,29,30,31,32,33)/p+1
InChIKeyMEMWBAFWGGFXDJ-UHFFFAOYSA-O
XLogP2.51
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139596035) is 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is MEMWBAFWGGFXDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F11N2O7S2/c1-28(2,7-4-8-36(31,32)33)6-3-5-27(9-10(29)30)37(34,35)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h3-9H2,1-2H3,(H-,29,30,31,32,33)/p+1.
What are the key properties of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 615.46 g/mol, XLogP of 2.51, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139596035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).