3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C19H41NO4S — CID 19025204

IUPAC3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2,3)17-19(21)18-25(22,23)24/h19,21H,4-18H2,1-3H3
InChIKeyPRWOYYDJCJITLW-UHFFFAOYSA-N
MW379.61 g/mol
LogP3.67
Rot. Bonds17

About 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 19025204) has the molecular formula C19H41NO4S and a molecular weight of 379.61 g/mol. Its IUPAC name is 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID19025204
Molecular FormulaC19H41NO4S
Molecular Weight379.61 g/mol
Exact Mass379.28
IUPAC Name3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2,3)17-19(21)18-25(22,23)24/h19,21H,4-18H2,1-3H3
InChIKeyPRWOYYDJCJITLW-UHFFFAOYSA-N
XLogP3.67
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 53.67
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
Disodium lauriminobishydroxypropylsulfonate
CID 71586802
Bis(2-hydroxypropyl)methyl(octadecyl)ammonium methyl sulphate
CID 44149282
3-[Diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 163657149
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
(2-Hydroxypropyl)methyldi(octadecyl)ammonium methyl sulphate
CID 21149708
Didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 123690233
Sulfohexyl diethanolamine
CID 129712269
Sulfooctyl diethanolamine
CID 129712280

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 19025204) is 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is PRWOYYDJCJITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2,3)17-19(21)18-25(22,23)24/h19,21H,4-18H2,1-3H3.
What are the key properties of 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 379.61 g/mol, XLogP of 3.67, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 19025204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).