SODIUM N-METHYL-N-OLEYLTAURATE

General Information

MaintermSODIUM N-METHYL-N-OLEYLTAURATE
CAS Reg.No.(or other ID)7346-80-7
Regnum 176.170
176.180

From www.fda.gov

Computed Descriptors

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2D Structure
CID23665640
IUPAC Namesodium;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate
InChIInChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b11-10-;
InChI KeyAUPJTDWZPFFCCP-GMFCBQQYSA-M
Canonical SMILESCCCCCCCCC=CCCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+]
Molecular FormulaC21H42NNaO3S

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight411.621
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count19
Complexity422.0
CACTVS Substructure Key Fingerprint A A A D c f B 6 M C B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A D F Q A S C A A M A A A K A A C B C A H B A A A A g A A A I C A A I A A g A A A I A g Q A E A A A A g A C I A A M Q g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area68.8
Monoisotopic Mass411.278
Exact Mass411.278
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count27
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
SubclassOrganosulfonic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentOrganosulfonic acids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsOrganosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary aliphatic amine - Tertiary amine - Organic alkali metal salt - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organonitrogen compound - Amine - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

From ClassyFire