EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	19B3530KQ6

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

19B3530KQ6


InChI Key	YIMFXBPXUPTIEJ-OUKQBFOZSA-N
Smiles	[I-].CC[N+](CC)(CC)CCOc1ccc(cc1)C=Cc2ccccc2
InChI	InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+

InChI Key

YIMFXBPXUPTIEJ-OUKQBFOZSA-N

Smiles

[I-].CC[N+](CC)(CC)CCOc1ccc(cc1)C=Cc2ccccc2

InChI

InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+

Property Name	Value
Molecular Formula	C22H30N1O1
Molecular Weight	324.23
AlogP	5.11
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	9.23
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H30N1O1

Molecular Weight

324.23

AlogP

5.11

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

9.23

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77257-42-2
NORMAN SUSDAT
FDA SRS	19B3530KQ6

Resources

Reference

CAS NUMBER

77257-42-2

NORMAN SUSDAT

FDA SRS

19B3530KQ6

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

STILONIUM IODIDE

Structure

Physicochemical Descriptors

Cross References