EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	R83B6O8ARG
EPA CompTox	DTXSID80166113

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

R83B6O8ARG

EPA CompTox

DTXSID80166113


InChI Key	RLPAVRZVJNPKLX-UHFFFAOYSA-O
Smiles	CC1=CC=C(C=C1)S(O)(=O)=O.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C
InChI	InChI=1S/C26H47N3O/c1-6-7-8-9-10-11-12-13-14-15-22-29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3/h17-20H,6-16,21-23H2,1-5H3/p+1

InChI Key

RLPAVRZVJNPKLX-UHFFFAOYSA-O

Smiles

CC1=CC=C(C=C1)S(O)(=O)=O.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C26H47N3O/c1-6-7-8-9-10-11-12-13-14-15-22-29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3/h17-20H,6-16,21-23H2,1-5H3/p+1

Property Name	Value
Molecular Formula	C26H48N3O1
Molecular Weight	418.38
AlogP	6.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	35.83
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H48N3O1

Molecular Weight

418.38

AlogP

6.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

35.83

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	156679-41-3
NORMAN SUSDAT
FDA SRS	R83B6O8ARG
PubChem	177977
ChemSpider	154934.0

Resources

Reference

CAS NUMBER

156679-41-3

NORMAN SUSDAT

FDA SRS

R83B6O8ARG

PubChem

177977

ChemSpider

154934.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIMETHYLPABAMIDOPROPYL LAURDIMONIUM TOSYLATE

Structure

Physicochemical Descriptors

Cross References