EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10276557

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10276557


InChI Key	HLSSMVIOSHNMBX-PMMDDIHZSA-N
Smiles	[Cl-].CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)CC)C=C3)c3ccc(cc3)N(CC)CC)c3ccccc23)cc1
InChI	InChI=1S/C39H43N3O/c1-6-41(7-2)32-21-15-29(16-22-32)39(30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)43-10-5/h11-28H,6-10H2,1-5H3/p+1

InChI Key

HLSSMVIOSHNMBX-PMMDDIHZSA-N

Smiles

[Cl-].CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)CC)C=C3)c3ccc(cc3)N(CC)CC)c3ccccc23)cc1

InChI

InChI=1S/C39H43N3O/c1-6-41(7-2)32-21-15-29(16-22-32)39(30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)43-10-5/h11-28H,6-10H2,1-5H3/p+1

Property Name	Value
Molecular Formula	C39H44N3O1
Molecular Weight	570.35
AlogP	7.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	29.68
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C39H44N3O1

Molecular Weight

570.35

AlogP

7.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

29.68

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	37279-80-4
NORMAN SUSDAT
ChemSpider	145673.0

Resources

Reference

CAS NUMBER

37279-80-4

NORMAN SUSDAT

ChemSpider

145673.0

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

N-[(1E)-4-{BIS[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}NAPHTHALEN-1(4H)-YLIDENE]-4-ETHOXYANILINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References