EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	XNDDBWAGMIMDPB-GMFCBQQYSA-M
Smiles	CCCCCCCC/C=CCCCCCCCC(=O)N(C)CC(=O)[O-].[K+]
InChI	InChI=1S/C21H39NO3.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;

InChI Key

XNDDBWAGMIMDPB-GMFCBQQYSA-M

Smiles

CCCCCCCC/C=CCCCCCCCC(=O)N(C)CC(=O)[O-].[K+]

InChI

InChI=1S/C21H39NO3.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;

Property Name	Value
Molecular Formula	C21H38KNO3
Molecular Weight	391.25
AlogP	1.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	17.0
Polar Surface Area	60.44
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H38KNO3

Molecular Weight

391.25

AlogP

1.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

17.0

Polar Surface Area

60.44

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	76622-74-7
NORMAN SUSDAT
PubChem	44153596

Resources

Reference

CAS NUMBER

76622-74-7

NORMAN SUSDAT

PubChem

44153596


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).

AMIDE OF OLEIC ACID WITH N-METHYL-AMINOACETIC ACID, POTASSIUM SALT

Structure

Physicochemical Descriptors

Cross References