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

C11H22F3N2O4S+ — CID 130266720

IUPACdimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20)/p+1
InChIKeyMOPXYOJZYJNDMI-UHFFFAOYSA-O
MW335.37 g/mol
LogP0.80
Rot. Bonds8

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

dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266720) has the molecular formula C11H22F3N2O4S+ and a molecular weight of 335.37 g/mol. Its IUPAC name is dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266720
Molecular FormulaC11H22F3N2O4S+
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Namedimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20)/p+1
InChIKeyMOPXYOJZYJNDMI-UHFFFAOYSA-O
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266720) is dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is CC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is MOPXYOJZYJNDMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20)/p+1.
What are the key properties of dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 335.37 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).