EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	UISIXEXWWCLKSZ-PXMDEAMVSA-M
Smiles	[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCC[N+](C)(C)CCCO
InChI	InChI=1/C21H32N3O3.ClH/c1-5-23(6-2)20-10-8-18(9-11-20)16-19(17-22)21(26)27-15-13-24(3,4)12-7-14-25;/h8-11,16,25H,5-7,12-15H2,1-4H3;1H/q+1;/p-1

InChI Key

UISIXEXWWCLKSZ-PXMDEAMVSA-M

Smiles

[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCC[N+](C)(C)CCCO

InChI

InChI=1/C21H32N3O3.ClH/c1-5-23(6-2)20-10-8-18(9-11-20)16-19(17-22)21(26)27-15-13-24(3,4)12-7-14-25;/h8-11,16,25H,5-7,12-15H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C21H32N3O3
Molecular Weight	409.21
AlogP	-0.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	73.56
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H32N3O3

Molecular Weight

409.21

AlogP

-0.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

73.56

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	93981-79-4
NORMAN SUSDAT
PubChem	6366345

Resources

Reference

CAS NUMBER

93981-79-4

NORMAN SUSDAT

PubChem

6366345

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

[2-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]ETHYL](3-HYDROXYPROPYL)DIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References