3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

C12H19F9N2O5S2 — CID 165364379

IUPAC3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3
InChIKeyOKJADBQCVYOGPD-UHFFFAOYSA-N
MW506.41 g/mol
LogP1.73
Rot. Bonds12

About 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 165364379) has the molecular formula C12H19F9N2O5S2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID165364379
Molecular FormulaC12H19F9N2O5S2
Molecular Weight506.41 g/mol
Exact Mass506.06
IUPAC Name3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3
InChIKeyOKJADBQCVYOGPD-UHFFFAOYSA-N
XLogP1.73
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (CID 165364379) is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is OKJADBQCVYOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3.
What are the key properties of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 506.41 g/mol, XLogP of 1.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 165364379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).