dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium

C13H26F5N2O8S3+ — CID 163324030

IUPACdimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H25F5N2O8S3/c1-20(2,9-5-11-30(24,25)26)8-3-6-19(7-4-10-29(21,22)23)31(27,28)13(17,18)12(14,15)16/h3-11H2,1-2H3,(H-,21,22,23,24,25,26)/p+1
InChIKeyZBVLJYKDEIKMRN-UHFFFAOYSA-O
MW529.55 g/mol
LogP0.80
Rot. Bonds14

About dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium

dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 163324030) has the molecular formula C13H26F5N2O8S3+ and a molecular weight of 529.55 g/mol. Its IUPAC name is dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID163324030
Molecular FormulaC13H26F5N2O8S3+
Molecular Weight529.55 g/mol
Exact Mass529.08
IUPAC Namedimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H25F5N2O8S3/c1-20(2,9-5-11-30(24,25)26)8-3-6-19(7-4-10-29(21,22)23)31(27,28)13(17,18)12(14,15)16/h3-11H2,1-2H3,(H-,21,22,23,24,25,26)/p+1
InChIKeyZBVLJYKDEIKMRN-UHFFFAOYSA-O
XLogP0.80
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (CID 163324030) is dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is ZBVLJYKDEIKMRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25F5N2O8S3/c1-20(2,9-5-11-30(24,25)26)8-3-6-19(7-4-10-29(21,22)23)31(27,28)13(17,18)12(14,15)16/h3-11H2,1-2H3,(H-,21,22,23,24,25,26)/p+1.
What are the key properties of dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 529.55 g/mol, XLogP of 0.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 163324030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).