IMIDAZOLIUM COMPOUNDS, 2-(C17 AND C17-UNSATURATED ALKYL)-1-[2-(C18 AND C18-UNSATURATED AMIDO)ETHYL]-4,5-DIHYDRO-1-METHYL, METHYL SULFATES

General Information

MaintermIMIDAZOLIUM COMPOUNDS, 2-(C17 AND C17-UNSATURATED ALKYL)-1-[2-(C18 AND C18-UNSATURATED AMIDO)ETHYL]-4,5-DIHYDRO-1-METHYL, METHYL SULFATES
CAS Reg.No.(or other ID)72749-55-4
Regnum 176.170

From www.fda.gov

Computed Descriptors

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2D Structure
CID22833414
IUPAC Name1,2-di(heptadecyl)-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
InChIInChI=1S/C38H77N2.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-39(3)36-37-40(38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-37H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI KeyWOYHHGFPRAERNF-UHFFFAOYSA-M
Canonical SMILESCCCCCCCCCCCCCCCCCC1=[N+](CCN1CCCCCCCCCCCCCCCCC)C.COS(=O)(=O)[O-]
Molecular FormulaC39H80N2O4S

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight673.139
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count32
Complexity630.0
CACTVS Substructure Key Fingerprint A A A D c f B / O A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C A D B A A Y D A A M A A A A g A A I g J D A A A A E A A A A B A A A 4 A A A A Q A I A i A A U A A A A A A C A A A E 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 Area81.1
Monoisotopic Mass672.584
Exact Mass672.584
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count46
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
SubclassSulfuric acid esters
Intermediate Tree NodesNot available
Direct ParentSulfuric acid monoesters
Alternative Parents
Molecular FrameworkNot available
SubstituentsSulfuric acid monoester - Sulfate-ester - Alkyl sulfate - 2-imidazoline - Amidine - Carboxylic acid amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic cation - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

From ClassyFire