EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NZ948923N8
EPA CompTox	DTXSID6041214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NZ948923N8

EPA CompTox

DTXSID6041214


InChI Key	YKMVRPDTLUUGNB-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC1=[N+](CCO)CCN1CCC([O-])=O
InChI	InChI=1S/C25H48N2O3/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-26(18-17-25(29)30)19-20-27(24)21-22-28/h23,28H,3-22H2,1-2H3

InChI Key

YKMVRPDTLUUGNB-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC1=[N+](CCO)CCN1CCC([O-])=O

InChI

InChI=1S/C25H48N2O3/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-26(18-17-25(29)30)19-20-27(24)21-22-28/h23,28H,3-22H2,1-2H3

Property Name	Value
Molecular Formula	C25H49N2O3
Molecular Weight	424.37
AlogP	3.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	66.61
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H49N2O3

Molecular Weight

424.37

AlogP

3.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

66.61

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68630-96-6
NORMAN SUSDAT
FDA SRS	NZ948923N8
PubChem	73556512
ChemSpider	57508653.0

Resources

Reference

CAS NUMBER

68630-96-6

NORMAN SUSDAT

FDA SRS

NZ948923N8

PubChem

73556512

ChemSpider

57508653.0

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

1-(2-CARBOXYLETHYL)-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-2-ISOHEPTADECYL-1H-IMIDAZOLIUM INNER SALT

Structure

Physicochemical Descriptors

Cross References