EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6WVM5HPV4T

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6WVM5HPV4T


InChI Key	VMIYNXFWQJSJDA-UHFFFAOYSA-N
Smiles	[Br-].CCCCCCCCCCCCCCCC[N+](C)(CCCN1C(C)CCC1C)CCCN2C(C)CCC2C
InChI	InChI=1S/C35H72N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(6,30-21-27-36-32(2)23-24-33(36)3)31-22-28-37-34(4)25-26-35(37)5/h32-35H,7-31H2,1-6H3/q+1

InChI Key

VMIYNXFWQJSJDA-UHFFFAOYSA-N

Smiles

[Br-].CCCCCCCCCCCCCCCC[N+](C)(CCCN1C(C)CCC1C)CCCN2C(C)CCC2C

InChI

InChI=1S/C35H72N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(6,30-21-27-36-32(2)23-24-33(36)3)31-22-28-37-34(4)25-26-35(37)5/h32-35H,7-31H2,1-6H3/q+1

Property Name	Value
Molecular Formula	C35H72N3
Molecular Weight	534.57
AlogP	9.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	6.48
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C35H72N3

Molecular Weight

534.57

AlogP

9.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

6.48

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	17243-65-1
NORMAN SUSDAT
FDA SRS	6WVM5HPV4T

Resources

Reference

CAS NUMBER

17243-65-1

NORMAN SUSDAT

FDA SRS

6WVM5HPV4T

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...

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Last update: Monday, 3 November 2025

PIRRALKONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References