3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate

C21H48N2O4S — CID 23165749

IUPAC3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H43N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(3,4)6-2;1-2-6-7(3,4)5/h20H,5-19H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZCFNXUHFOQGYSB-UHFFFAOYSA-M
MW424.69 g/mol
LogP4.47
Rot. Bonds18

About 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate

3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate (PubChem CID 23165749) has the molecular formula C21H48N2O4S and a molecular weight of 424.69 g/mol. Its IUPAC name is 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Name3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate
PubChem CID23165749
Molecular FormulaC21H48N2O4S
Molecular Weight424.69 g/mol
Exact Mass424.33
IUPAC Name3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H43N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(3,4)6-2;1-2-6-7(3,4)5/h20H,5-19H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZCFNXUHFOQGYSB-UHFFFAOYSA-M
XLogP4.47
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate?
The IUPAC name of 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate (CID 23165749) is 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate.
What is the SMILES notation for 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate?
The canonical SMILES for 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate is CCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate?
The InChIKey is ZCFNXUHFOQGYSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H43N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(3,4)6-2;1-2-6-7(3,4)5/h20H,5-19H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate?
3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate has a molecular weight of 424.69 g/mol, XLogP of 4.47, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 23165749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).