2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid

C13H32NO4S+ — CID 87702110

IUPAC2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid
SMILESCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)O
InChIInChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyNBULWDBHAOIIQH-UHFFFAOYSA-N
MW298.47 g/mol
LogP1.92
Rot. Bonds9

About 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid

2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid (PubChem CID 87702110) has the molecular formula C13H32NO4S+ and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid
PubChem CID87702110
Molecular FormulaC13H32NO4S+
Molecular Weight298.47 g/mol
Exact Mass298.20
IUPAC Name2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid
SMILESCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)O
InChIInChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyNBULWDBHAOIIQH-UHFFFAOYSA-N
XLogP1.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 51.92
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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Related Compounds

Lauryl Hydroxysultaine
CID 114474
Dodecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 114475
1-Octadecanaminium, N-ethyl-N,N-bis(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 171014
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
Dodecyl(2-hydroxyethyl)dimethylammonium methanesulphonate
CID 3020111
3-(Decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 3045257
3-[Dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 19025204
2-Hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate
CID 22678983
Bis(2-hydroxyethyl)methyl(octadecyl)ammonium methyl sulphate
CID 44150304
2-Hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid
CID 87702212
Dodecyl-(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonate
CID 140140088
Diethyl-(2-hydroxyethyl)-octylazanium;trifluoromethanesulfonate
CID 140140089

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid?
The IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid (CID 87702110) is 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid?
The canonical SMILES for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid is CCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid?
The InChIKey is NBULWDBHAOIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid?
2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid has a molecular weight of 298.47 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonic acid is sourced from PubChem (CID 87702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).