dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C8H16F3N2O4S+ — CID 130266835

IUPACdimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17)/p+1
InChIKeyLPFVFZNLLAGBJR-UHFFFAOYSA-O
MW293.29 g/mol
LogP-0.02
Rot. Bonds6

About dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266835) has the molecular formula C8H16F3N2O4S+ and a molecular weight of 293.29 g/mol. Its IUPAC name is dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266835
Molecular FormulaC8H16F3N2O4S+
Molecular Weight293.29 g/mol
Exact Mass293.08
IUPAC Namedimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17)/p+1
InChIKeyLPFVFZNLLAGBJR-UHFFFAOYSA-O
XLogP-0.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266835) is dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)O.
What is the InChIKey of dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is LPFVFZNLLAGBJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17)/p+1.
What are the key properties of dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 293.29 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(sulfomethyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).