EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	YCI523M52V
EPA CompTox	DTXSID00958870

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

YCI523M52V

EPA CompTox

DTXSID00958870


InChI Key	BYIRBDUHSVOFLU-UHFFFAOYSA-M
Smiles	[I-].C=1C=C(C=CC2=CC=C(C=C2)N3CCCC3)[N+](=C(C1)C=CC4=CC=C(C=C4)N5CCCC5)CC
InChI	InChI=1/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1

InChI Key

BYIRBDUHSVOFLU-UHFFFAOYSA-M

Smiles

[I-].C=1C=C(C=CC2=CC=C(C=C2)N3CCCC3)[N+](=C(C1)C=CC4=CC=C(C=C4)N5CCCC5)CC

InChI

InChI=1/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C31H36N3
Molecular Weight	577.2
AlogP	3.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	10.36
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H36N3

Molecular Weight

577.2

AlogP

3.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

10.36

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	3784-99-4
NORMAN SUSDAT
FDA SRS	YCI523M52V

Resources

Reference

CAS NUMBER

3784-99-4

NORMAN SUSDAT

FDA SRS

YCI523M52V

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

STILBAZIUM IODIDE

Structure

Physicochemical Descriptors

Cross References