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

C12H21F5N2O4S — CID 140799743

IUPAC4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23)
InChIKeyMQGRQRMEZJGNJY-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.09
Rot. Bonds10

About 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate

4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate (PubChem CID 140799743) has the molecular formula C12H21F5N2O4S and a molecular weight of 384.37 g/mol. Its IUPAC name is 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate
PubChem CID140799743
Molecular FormulaC12H21F5N2O4S
Molecular Weight384.37 g/mol
Exact Mass384.11
IUPAC Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23)
InChIKeyMQGRQRMEZJGNJY-UHFFFAOYSA-N
XLogP1.09
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.09
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 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate (CID 140799743) is 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate is C[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The InChIKey is MQGRQRMEZJGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23).
What are the key properties of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate?
4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate has a molecular weight of 384.37 g/mol, XLogP of 1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 140799743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).