dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C11H22F3N2O4S+ — CID 130266454

IUPACdimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H21F3N2O4S/c1-16(2,7-3-4-9-21(18,19)20)8-5-6-15-10(17)11(12,13)14/h3-9H2,1-2H3,(H-,15,17,18,19,20)/p+1
InChIKeyXDMKUUPTNGTMFX-UHFFFAOYSA-O
MW335.37 g/mol
LogP0.80
Rot. Bonds9

About dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266454) has the molecular formula C11H22F3N2O4S+ and a molecular weight of 335.37 g/mol. Its IUPAC name is dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266454
Molecular FormulaC11H22F3N2O4S+
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Namedimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H21F3N2O4S/c1-16(2,7-3-4-9-21(18,19)20)8-5-6-15-10(17)11(12,13)14/h3-9H2,1-2H3,(H-,15,17,18,19,20)/p+1
InChIKeyXDMKUUPTNGTMFX-UHFFFAOYSA-O
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 50.80
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-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266454) is dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is C[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is XDMKUUPTNGTMFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21F3N2O4S/c1-16(2,7-3-4-9-21(18,19)20)8-5-6-15-10(17)11(12,13)14/h3-9H2,1-2H3,(H-,15,17,18,19,20)/p+1.
What are the key properties of dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 335.37 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).