EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6KR2UH7034
EPA CompTox	DTXSID50233407

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6KR2UH7034

EPA CompTox

DTXSID50233407


InChI Key	QLHKOYRLMLXSDU-UHFFFAOYSA-N
Smiles	CC(=O)[O-].CNc1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3

InChI Key

QLHKOYRLMLXSDU-UHFFFAOYSA-N

Smiles

CC(=O)[O-].CNc1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI

InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3

Property Name	Value
Molecular Formula	C24H29N3
Molecular Weight	359.24
AlogP	5.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	18.51
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H29N3

Molecular Weight

359.24

AlogP

5.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

18.51

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	84434-47-9
NORMAN SUSDAT
FDA SRS	6KR2UH7034
PubChem	3019872
ChemSpider	2286931.0

Resources

Reference

CAS NUMBER

84434-47-9

NORMAN SUSDAT

FDA SRS

6KR2UH7034

PubChem

3019872

ChemSpider

2286931.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

(4-((4-(DIMETHYLAMINO)PHENYL)(4-(METHYLAMINO)PHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM ACETATE

Structure

Physicochemical Descriptors

Cross References