2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid

C19H41NO4S — CID 57278408

IUPAC2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCC(O)CN(C)CCS(=O)(=O)O
InChIInChI=1S/C19H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)18-20(2)16-17-25(22,23)24/h19,21H,3-18H2,1-2H3,(H,22,23,24)
InChIKeyXBEJBTOUJNUXBM-UHFFFAOYSA-N
MW379.61 g/mol
LogP4.26
Rot. Bonds18

About 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid

2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid (PubChem CID 57278408) has the molecular formula C19H41NO4S and a molecular weight of 379.61 g/mol. Its IUPAC name is 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
PubChem CID57278408
Molecular FormulaC19H41NO4S
Molecular Weight379.61 g/mol
Exact Mass379.28
IUPAC Name2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCC(O)CN(C)CCS(=O)(=O)O
InChIInChI=1S/C19H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)18-20(2)16-17-25(22,23)24/h19,21H,3-18H2,1-2H3,(H,22,23,24)
InChIKeyXBEJBTOUJNUXBM-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 163987665
1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol
CID 156677909
2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid
CID 57037721
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
CID 168821403
CID 170843362
CID 170843362
1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol
CID 171814651
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid (CID 57278408) is 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid is CCCCCCCCCCCCCCC(O)CN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid?
The InChIKey is XBEJBTOUJNUXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)18-20(2)16-17-25(22,23)24/h19,21H,3-18H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid?
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid has a molecular weight of 379.61 g/mol, XLogP of 4.26, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 57278408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).