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

C11H19F5N2O4S — CID 140799740

IUPAC3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22)
InChIKeySYWDLMXWKHQPGP-UHFFFAOYSA-N
MW370.34 g/mol
LogP0.70
Rot. Bonds9

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

3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 140799740) has the molecular formula C11H19F5N2O4S and a molecular weight of 370.34 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID140799740
Molecular FormulaC11H19F5N2O4S
Molecular Weight370.34 g/mol
Exact Mass370.10
IUPAC Name3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22)
InChIKeySYWDLMXWKHQPGP-UHFFFAOYSA-N
XLogP0.70
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate (CID 140799740) is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is SYWDLMXWKHQPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22).
What are the key properties of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 370.34 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140799740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).