EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QAGZJRBUGVRFNF-UHFFFAOYSA-N
Smiles	N(=NC=1C=CC=CC1C)C2=CC=C(N=NC3=C(C=CC=4C=CC=CC43)NCCCCCCCCCCCCC)C(=C2)C
InChI	InChI=1/C37H47N5/c1-4-5-6-7-8-9-10-11-12-13-18-27-38-36-25-23-31-20-15-16-21-33(31)37(36)42-41-35-26-24-32(28-30(35)3)39-40-34-22-17-14-19-29(34)2/h14-17,19-26,28,38H,4-13,18,27H2,1-3H3

InChI Key

QAGZJRBUGVRFNF-UHFFFAOYSA-N

Smiles

N(=NC=1C=CC=CC1C)C2=CC=C(N=NC3=C(C=CC=4C=CC=CC43)NCCCCCCCCCCCCC)C(=C2)C

InChI

InChI=1/C37H47N5/c1-4-5-6-7-8-9-10-11-12-13-18-27-38-36-25-23-31-20-15-16-21-33(31)37(36)42-41-35-26-24-32(28-30(35)3)39-40-34-22-17-14-19-29(34)2/h14-17,19-26,28,38H,4-13,18,27H2,1-3H3

Property Name	Value
Molecular Formula	C37H47N5
Molecular Weight	561.38
AlogP	13.01
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	61.47
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C37H47N5

Molecular Weight

561.38

AlogP

13.01

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

61.47

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	57712-94-4
NORMAN SUSDAT
PubChem	3017081

Resources

Reference

CAS NUMBER

57712-94-4

NORMAN SUSDAT

PubChem

3017081

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-METHYL-4-[(2-METHYLPHENYL)AZO]PHENYL]AZO]-N-TRIDECYLNAPHTHALEN-2-AMINE

Structure

Physicochemical Descriptors

Cross References