EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID201002897

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID201002897


InChI Key	JBLMBJSUGDCHRS-UHFFFAOYSA-N
Smiles	[Cl-].O=C(NCCC[N+](CC=1C=CC=CC1)(CCCC)CCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C36H66N2O.ClH/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-25-29-36(39)37-30-26-33-38(31-8-5-2,32-9-6-3)34-35-27-23-22-24-28-35;/h22-24,27-28H,4-21,25-26,29-34H2,1-3H3;1H

InChI Key

JBLMBJSUGDCHRS-UHFFFAOYSA-N

Smiles

[Cl-].O=C(NCCC[N+](CC=1C=CC=CC1)(CCCC)CCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C36H66N2O.ClH/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-25-29-36(39)37-30-26-33-38(31-8-5-2,32-9-6-3)34-35-27-23-22-24-28-35;/h22-24,27-28H,4-21,25-26,29-34H2,1-3H3;1H

Property Name	Value
Molecular Formula	C36H67N2O
Molecular Weight	578.49
AlogP	10.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	35.42
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H67N2O

Molecular Weight

578.49

AlogP

10.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

35.42

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	82799-32-4
NORMAN SUSDAT
PubChem	3019081

Resources

Reference

CAS NUMBER

82799-32-4

NORMAN SUSDAT

PubChem

3019081

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

BENZYLDIBUTYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References