diethylenetriamine, cyclized, diethyl sulfate quaternized

Mainterm	diethylenetriamine, cyclized, diethyl sulfate quaternized
CAS Reg.No.(or other ID)	68511-92-2
Regnum

From www.fda.gov

2D Structure
CID	6441019
IUPAC Name	N'-(2-aminoethyl)ethane-1,2-diamine;diethyl sulfate;(E)-hexadec-8-enoic acid
InChI	InChI=1S/C16H30O2.C4H13N3.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;5-1-3-7-4-2-6;1-3-7-9(5,6)8-4-2/h8-9H,2-7,10-15H2,1H3,(H,17,18);7H,1-6H2;3-4H2,1-2H3/b9-8+;;
InChI Key	QERIURZHKLVFJY-YEUQMBKVSA-N
Canonical SMILES	CCCCCCCC=CCCCCCCC(=O)O.CCOS(=O)(=O)OCC.C(CNCCN)N
Molecular Formula	C24H53N3O6S

From Pubchem

Property Name	Property Value
Molecular Weight	511.763
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Complexity	366.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 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 H g A Q C A A A C A D h g A Y C C A L A A g C I A C D S C D A A A A A g A A A I C I E I A A g A Q B I A A Q A Q Q A A E k A C I A A O I y K 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 = =
Topological Polar Surface Area	162.0
Monoisotopic Mass	511.366
Exact Mass	511.366
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6942
Human Intestinal Absorption	HIA+	0.8073
Caco-2 Permeability	Caco2-	0.6188
P-glycoprotein Substrate	Substrate	0.7774
P-glycoprotein Inhibitor	Non-inhibitor	0.6247
P-glycoprotein Inhibitor	Non-inhibitor	0.9826
Renal Organic Cation Transporter	Non-inhibitor	0.9384
Distribution
Subcellular localization	Lysosome	0.5350
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9164
CYP450 2D6 Substrate	Non-substrate	0.8068
CYP450 3A4 Substrate	Non-substrate	0.6063
CYP450 1A2 Inhibitor	Non-inhibitor	0.7748
CYP450 2C9 Inhibitor	Non-inhibitor	0.7926
CYP450 2D6 Inhibitor	Non-inhibitor	0.8725
CYP450 2C19 Inhibitor	Non-inhibitor	0.7511
CYP450 3A4 Inhibitor	Non-inhibitor	0.8624
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9821
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6945
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7005
AMES Toxicity	Non AMES toxic	0.6225
Carcinogens	Carcinogens	0.5421
Fish Toxicity	High FHMT	0.9766
Tetrahymena Pyriformis Toxicity	High TPT	0.9883
Honey Bee Toxicity	High HBT	0.5512
Biodegradation	Not ready biodegradable	0.6756
Acute Oral Toxicity	III	0.6010
Carcinogenicity (Three-class)	Non-required	0.6430

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8926	LogS
Caco-2 Permeability	0.0448	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5378	LD50, mol/kg
Fish Toxicity	1.6437	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4360	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Straight chain fatty acids Unsaturated fatty acids Dialkylamines Organic oxides Sulfuric acid diesters Alkyl sulfates Carboxylic acids
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Sulfuric acid diester - Straight chain fatty acid - Sulfuric acid ester - Alkyl sulfate - Unsaturated fatty acid - Organic sulfuric acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.