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

C10H20F3N2O4S+ — CID 130266435

IUPACdimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
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)/p+1
InChIKeyOKTYMWXLOVFLDQ-UHFFFAOYSA-O
MW321.34 g/mol
LogP0.41
Rot. Bonds8

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

dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266435) has the molecular formula C10H20F3N2O4S+ and a molecular weight of 321.34 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266435
Molecular FormulaC10H20F3N2O4S+
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namedimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
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)/p+1
InChIKeyOKTYMWXLOVFLDQ-UHFFFAOYSA-O
XLogP0.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.41
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-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266435) is dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is OKTYMWXLOVFLDQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 321.34 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).