EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70174146

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70174146


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


InChI Key	IJUDDZYXRAJREZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O
InChI	InChI=1S/C26H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(29)27-22-19-23-28(2,3)24-20-25-33(30,31)32/h4-25H2,1-3H3,(H-,27,29,30,31,32)

InChI Key

IJUDDZYXRAJREZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O

InChI

InChI=1S/C26H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(29)27-22-19-23-28(2,3)24-20-25-33(30,31)32/h4-25H2,1-3H3,(H-,27,29,30,31,32)

Property Name	Value
Molecular Formula	C26H54N2O4S
Molecular Weight	490.38
AlogP	6.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	89.79
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H54N2O4S

Molecular Weight

490.38

AlogP

6.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

89.79

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	20284-67-7
NORMAN SUSDAT
PubChem	88458

Resources

Reference

CAS NUMBER

20284-67-7

NORMAN SUSDAT

PubChem

88458


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).

AMMONIUM, DIMETHYL(3-STEARAMIDOPROPYL)(3-SULFOPROPYL)-, HYDROXIDE, INNER SALT

Structure

Physicochemical Descriptors

Cross References