EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RPT7YKF68R
EPA CompTox	DTXSID10199373

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RPT7YKF68R

EPA CompTox

DTXSID10199373


InChI Key	ISKXQFPGZNHRQV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(36)34-31-35-33(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,34,36)(H,35,37)

InChI Key

ISKXQFPGZNHRQV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(36)34-31-35-33(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,34,36)(H,35,37)

Property Name	Value
Molecular Formula	C33H66N2O2
Molecular Weight	522.51
AlogP	11.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	65.18
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H66N2O2

Molecular Weight

522.51

AlogP

11.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

65.18

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	5136-47-0
NORMAN SUSDAT
FDA SRS	RPT7YKF68R
PubChem	78811
ChemSpider	71147.0

Resources

Reference

CAS NUMBER

5136-47-0

NORMAN SUSDAT

FDA SRS

RPT7YKF68R

PubChem

78811

ChemSpider

71147.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N,N'-METHYLENEBISHEXADECAN-1-AMIDE

Structure

Physicochemical Descriptors

Cross References