EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70917217

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70917217


InChI Key	LPNNGMJEMGWTLS-UHFFFAOYSA-N
Smiles	[Cl-].OCCN1CC[NH+](CCN)C1C(C)(C)CCCCCC
InChI	InChI=1/C16H35N3O.ClH/c1-4-5-6-7-8-16(2,3)15-18(10-9-17)11-12-19(15)13-14-20;/h15,20H,4-14,17H2,1-3H3;1H

InChI Key

LPNNGMJEMGWTLS-UHFFFAOYSA-N

Smiles

[Cl-].OCCN1CC[NH+](CCN)C1C(C)(C)CCCCCC

InChI

InChI=1/C16H35N3O.ClH/c1-4-5-6-7-8-16(2,3)15-18(10-9-17)11-12-19(15)13-14-20;/h15,20H,4-14,17H2,1-3H3;1H

Property Name	Value
Molecular Formula	C16H35N3O
Molecular Weight	321.25
AlogP	2.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	52.73
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H35N3O

Molecular Weight

321.25

AlogP

2.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

52.73

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	93904-88-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

93904-88-2

NORMAN SUSDAT

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

1-(2-AMINOETHYL)-2-(DIMETHYLHEPTYL)-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References