TETRASODIUM N-(1,2-DICARBOXYETHYL)-N-OCTADECYLSULFOSUCCINAMATE

General Information

Mainterm	TETRASODIUM N-(1,2-DICARBOXYETHYL)-N-OCTADECYLSULFOSUCCINAMATE
CAS Reg.No.(or other ID)	3401-73-8
Regnum	175.105 176.170 176.180 178.3400

From www.fda.gov

Computed Descriptors

2D Structure
CID	18841
IUPAC Name	tetrasodium;2-[(3-carboxylato-2-sulfonatopropanoyl)-octadecylamino]butanedioate
InChI	InChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(26(33)34)19-23(28)29)25(32)22(20-24(30)31)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,28,29)(H,30,31)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChI Key	NFMQQRDRBWZBOH-UHFFFAOYSA-J
Canonical SMILES	CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Molecular Formula	C26H43NNa4O10S
Wikipedia	tetrasodium N-(3-carboxy-1-oxo-2-sulfopropyl)-N-octadecylaspartate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	653.646
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	21
Complexity	780.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 P D 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 g Q A A A A A C C j F w A S C C A M A A A I I A A G Q G H B A A A A A A A A A A A G I A A A C A B o A g C A E A A A G B g C Q A A F 3 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 Area	206.0
Monoisotopic Mass	653.22
Exact Mass	653.22
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	42
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Aspartic acid and derivatives
Alternative Parents	Organopnictogen compounds Thia fatty acids Tricarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives N-acyl amines Alkanesulfonic acids Tertiary carboxylic acid amides Organic oxides Organic sodium salts Sulfonyls Organosulfonic acids N-acyl-alpha amino acids Carbonyl compounds Organonitrogen compounds Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Tricarboxylic acid or derivatives - Thia fatty acid - N-acyl-amine - Fatty acyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Alkanesulfonic acid - Carboxylic acid salt - Carboxamide group - Carboxylic acid - Organic alkali metal salt - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organic sodium salt - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

From ClassyFire