BUTANEDIOIC ACID, SULFO-1,4-DIISODECYL ESTER, AMMONIUM SALT

General Information

Mainterm	BUTANEDIOIC ACID, SULFO-1,4-DIISODECYL ESTER, AMMONIUM SALT
CAS Reg.No.(or other ID)	144093-88-9
Regnum	175.105 176.170 176.180 175.125 176.3400

From www.fda.gov

Computed Descriptors

2D Structure
CID	19738654
IUPAC Name	azanium;1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
InChI	InChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3
InChI Key	PEWNRQODUMGNCG-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+]
Molecular Formula	C24H49NO7S

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	495.716
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	21
Complexity	581.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 O A 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 G g Q Q A A A A D Q C k w A K C C A A A B A I I A A C Q C H B A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A H D w O A M 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 Area	119.0
Monoisotopic Mass	495.323
Exact Mass	495.323
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Amines Quaternary ammonium salts Organic cations Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Carbonyl compounds Organic salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Carbonyl group - Amine - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

From ClassyFire