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

C12H21F5N2O4S — CID 140799771

IUPAC4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C12H21F5N2O4S/c1-9(24(21,22)23)5-8-19(2,3)7-4-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23)
InChIKeyJSHCZAQSNQLLAY-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.09
Rot. Bonds9

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

4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate (PubChem CID 140799771) 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-2-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate
PubChem CID140799771
Molecular FormulaC12H21F5N2O4S
Molecular Weight384.37 g/mol
Exact Mass384.11
IUPAC Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C12H21F5N2O4S/c1-9(24(21,22)23)5-8-19(2,3)7-4-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23)
InChIKeyJSHCZAQSNQLLAY-UHFFFAOYSA-N
XLogP1.09
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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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Related Compounds

Diethylammonium (diethylcarbamoyl)difluoromethanesulfonate
CID 129806701
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate
CID 23563876
2-[2-[2-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59524642
N,N-dibutyl-2-fluoro-2-(trifluoromethylsulfonylsulfamoyl)acetamide
CID 88989190
Dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266435
Dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266454
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium
CID 130266544
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium
CID 130266545
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium
CID 130266608
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfobutyl)azanium
CID 130266711
(2-Hydroxy-2-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
CID 130266715

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate?
The IUPAC name of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate (CID 140799771) is 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate.
What is the SMILES notation for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate?
The canonical SMILES for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate is CC(CC[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate?
The InChIKey is JSHCZAQSNQLLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F5N2O4S/c1-9(24(21,22)23)5-8-19(2,3)7-4-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23).
What are the key properties of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate?
4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-2-sulfonate has a molecular weight of 384.37 g/mol, XLogP of 1.09, 9 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-2-sulfonate is sourced from PubChem (CID 140799771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).