MONOSODIUM N-(2-HYDROXYETHYL)-N-OCTADECYLGLYCINE

General Information

Mainterm	MONOSODIUM N-(2-HYDROXYETHYL)-N-OCTADECYLGLYCINE
CAS Reg.No.(or other ID)	66810-88-6
Regnum	178.3130

From www.fda.gov

Computed Descriptors

2D Structure
CID	23695333
IUPAC Name	sodium;2-[2-hydroxyethyl(octadecyl)amino]acetate
InChI	InChI=1S/C22H45NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-20-24)21-22(25)26;/h24H,2-21H2,1H3,(H,25,26);/q;+1/p-1
InChI Key	DEJFKZOYBGANEG-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCCCCCCN(CCO)CC(=O)[O-].[Na+]
Molecular Formula	C22H44NNaO3

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	393.588
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	21
Complexity	303.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 M C 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 A H g A A C A A A C A D h g A Y C C A M A A g A I A A C Q C A A A A A A A A A A A A A C I A A A C E A I A g C A E A A A A A A C Q 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 Area	63.6
Monoisotopic Mass	393.322
Exact Mass	393.322
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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	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	Alpha amino acids
Alternative Parents	Amino acids 1,2-aminoalcohols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Hydrocarbon derivatives Organic zwitterions Organic oxides Organic sodium salts Carbonyl compounds Trialkylamines Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid - 1,2-aminoalcohol - Amino acid - Carboxylic acid salt - Tertiary amine - Tertiary aliphatic amine - Alkanolamine - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxide - Organic oxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

From ClassyFire