dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate

C17H39NO4S — CID 3020111

IUPACdodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-]
InChIInChI=1S/C16H36NO.CH4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h18H,4-16H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySDFOQNAIXDXKKN-UHFFFAOYSA-M
MW353.57 g/mol
LogP3.14
Rot. Bonds13

About dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate

dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate (PubChem CID 3020111) has the molecular formula C17H39NO4S and a molecular weight of 353.57 g/mol. Its IUPAC name is dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Namedodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate
PubChem CID3020111
Molecular FormulaC17H39NO4S
Molecular Weight353.57 g/mol
Exact Mass353.26
IUPAC Namedodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-]
InChIInChI=1S/C16H36NO.CH4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h18H,4-16H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySDFOQNAIXDXKKN-UHFFFAOYSA-M
XLogP3.14
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 53.14
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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Related Compounds

Lauryl Hydroxysultaine
CID 114474
Dodecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 114475
Bis(2-hydroxypropyl)methyl(octadecyl)ammonium methyl sulphate
CID 44149282
3-[Diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 163657149
1-Octadecanaminium, N-ethyl-N,N-bis(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 171014
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
3-(Decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 3045257
3-[Dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 19025204
(2-Hydroxypropyl)methyldi(octadecyl)ammonium methyl sulphate
CID 21149708
2-Hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate
CID 22678983
Bis(2-hydroxyethyl)methyl(octadecyl)ammonium methyl sulphate
CID 44150304
Dodecyl-(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonate
CID 140140088

Frequently Asked Questions

What is the IUPAC name of dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The IUPAC name of dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate (CID 3020111) is dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate.
What is the SMILES notation for dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The canonical SMILES for dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate is CCCCCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-].
What is the InChIKey of dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The InChIKey is SDFOQNAIXDXKKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36NO.CH4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h18H,4-16H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate has a molecular weight of 353.57 g/mol, XLogP of 3.14, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(2-hydroxyethyl)-dimethylazanium;methanesulfonate is sourced from PubChem (CID 3020111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).