EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID3070701

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID3070701


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


InChI Key	WBJQGBBEPJLNKP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChI	InChI=1/C25H52N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)

InChI Key

WBJQGBBEPJLNKP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]

InChI

InChI=1/C25H52N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)

Property Name	Value
Molecular Formula	C27H58N2O5S
Molecular Weight	522.41
AlogP	6.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	99.02
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H58N2O5S

Molecular Weight

522.41

AlogP

6.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

99.02

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	67846-16-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

67846-16-6

NORMAN SUSDAT


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).

1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, ETHYL SULFATE

Structure

Physicochemical Descriptors

Cross References