EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	N2U96D202F
EPA CompTox	DTXSID90885949

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

N2U96D202F

EPA CompTox

DTXSID90885949


InChI Key	OJEDLJOFFJSLLI-UHFFFAOYSA-O
Smiles	[Cl-].CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C
InChI	InChI=1S/C22H46N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24(2,3)4/h5-21H2,1-4H3/p+1

InChI Key

OJEDLJOFFJSLLI-UHFFFAOYSA-O

Smiles

[Cl-].CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C

InChI

InChI=1S/C22H46N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24(2,3)4/h5-21H2,1-4H3/p+1

Property Name	Value
Molecular Formula	C22H47N2O1
Molecular Weight	355.37
AlogP	6.52
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	32.59
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H47N2O1

Molecular Weight

355.37

AlogP

6.52

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

32.59

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	51277-96-4
NORMAN SUSDAT
FDA SRS	N2U96D202F

Resources

Reference

CAS NUMBER

51277-96-4

NORMAN SUSDAT

FDA SRS

N2U96D202F

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

(HEXADECYLAMIDOPROPYL)TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References