2,4,6-TRIS(DIMETHYLAMINOMETHYL)PHENOL STEARIC ACID SALT (1:3)


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	JS59I18J98
EPA CompTox	DTXSID8070097

Structure


InChI Key	OGSBMEJBNLIKFH-UHFFFAOYSA-N
Smiles	CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O
InChI	InChI=1S/3C18H36O2.C15H27N3O/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h32-17H2,1H3,(H,19,20);7-8,19H,9-11H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C69H135N3O7
Molecular Weight	1118.03
AlogP	20.57
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	54.0
Polar Surface Area	141.85
Heavy Atoms	79.0

Cross References

Resources	Reference
CAS NUMBER	64426-45-5
NORMAN SUSDAT
FDA SRS	JS59I18J98
PubChem	116622

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).