CHLOROACETIC ACID, SODIUM SALT REACTION PRODUCTS WITH 4,5-DIHYDRO-2-UNDECYL-1H-IMIDAZOLE-1-ETHANOL AND SODIUMHYDROXIDE

General Information

Mainterm	CHLOROACETIC ACID, SODIUM SALT REACTION PRODUCTS WITH 4,5-DIHYDRO-2-UNDECYL-1H-IMIDAZOLE-1-ETHANOL AND SODIUMHYDROXIDE
CAS Reg.No.(or other ID)	68608-66-2
Regnum	178.1010

From www.fda.gov

Computed Descriptors

2D Structure
CID	90659472
IUPAC Name	disodium;2-chloroacetic acid;2-(2-undecyl-4,5-dihydroimidazol-1-yl)ethanol;hydroxide
InChI	InChI=1S/C16H32N2O.C2H3ClO2.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19;3-1-2(4)5;;;/h19H,2-15H2,1H3;1H2,(H,4,5);;;1H2/q;;2*+1;/p-1
InChI Key	VOVOOFYFLGLMLH-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCC1=NCCN1CCO.C(C(=O)O)Cl.[OH-].[Na+].[Na+]
Molecular Formula	C18H36ClN2Na2O4+

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	425.926
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Complexity	286.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 O D A E 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 I A C A A A C A P h g E Y D C A M A A g A o A A K w L A A A A A E A A A A B A A A 4 A Q B C U A I A i A A U 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	74.1
Monoisotopic Mass	425.216
Exact Mass	425.216
Compound Is Canonicalized	True
Formal Charge	1
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	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidolactams
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Imidolactams
Alternative Parents	Organic oxoanionic compounds Organic oxides Alkanolamines Carboxylic acids Primary alcohols Hydrocarbon derivatives Organochlorides Carboxamidines Imidazolines Monocarboxylic acids and derivatives Organic sodium salts Alkyl chlorides Organic cations Carboximidamides Tertiary amines Carbonyl compounds Azacyclic compounds Organic metal halides
Molecular Framework	Not available
Substituents	Imidolactam - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - 2-imidazoline - Tertiary amine - Alkanolamine - Organic metal halide - Amidine - Azacycle - Organic alkali metal salt - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Carboximidamide - Monocarboxylic acid or derivatives - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organic hydroxide - Organohalogen compound - Organooxygen compound - Primary alcohol - Organic salt - Organic sodium salt - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Organic cation - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.

From ClassyFire