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

C10H19F3N2O4S — CID 140799704

IUPAC3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19F3N2O4S/c1-15(2,7-4-8-20(17,18)19)6-3-5-14-9(16)10(11,12)13/h3-8H2,1-2H3,(H-,14,16,17,18,19)
InChIKeyOKTYMWXLOVFLDQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.07
Rot. Bonds8

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

3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate (PubChem CID 140799704) has the molecular formula C10H19F3N2O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate
PubChem CID140799704
Molecular FormulaC10H19F3N2O4S
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19F3N2O4S/c1-15(2,7-4-8-20(17,18)19)6-3-5-14-9(16)10(11,12)13/h3-8H2,1-2H3,(H-,14,16,17,18,19)
InChIKeyOKTYMWXLOVFLDQ-UHFFFAOYSA-N
XLogP0.07
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate (CID 140799704) is 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCNC(=O)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is OKTYMWXLOVFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O4S/c1-15(2,7-4-8-20(17,18)19)6-3-5-14-9(16)10(11,12)13/h3-8H2,1-2H3,(H-,14,16,17,18,19).
What are the key properties of 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 320.33 g/mol, XLogP of 0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140799704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).