EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80234008

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80234008


InChI Key	UIKGQAYBECALQB-UHFFFAOYSA-N
Smiles	OC(=O)CCC(=O)[O-].OC(=O)CCC(=O)[O-].CN(C)c1ccc(cc1)C(=C1C=CC(C[NH3+])(C[NH3+])C=C1)c1ccc(Nc2ccccc2)c2ccccc12
InChI	InChI=1S/C33H34N4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26/h3-21,36H,22-23,34-35H2,1-2H3

InChI Key

UIKGQAYBECALQB-UHFFFAOYSA-N

Smiles

OC(=O)CCC(=O)[O-].OC(=O)CCC(=O)[O-].CN(C)c1ccc(cc1)C(=C1C=CC(C[NH3+])(C[NH3+])C=C1)c1ccc(Nc2ccccc2)c2ccccc12

InChI

InChI=1S/C33H34N4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26/h3-21,36H,22-23,34-35H2,1-2H3

Property Name	Value
Molecular Formula	C33H34N4
Molecular Weight	486.28
AlogP	6.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	67.31
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H34N4

Molecular Weight

486.28

AlogP

6.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

67.31

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	84962-86-7
NORMAN SUSDAT
PubChem	56842948
ChemSpider	21164460.0

Resources

Reference

CAS NUMBER

84962-86-7

NORMAN SUSDAT

PubChem

56842948

ChemSpider

21164460.0

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...

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

Last update: Monday, 3 November 2025

(4-((4-ANILINO-1-NAPHTHYL)(4-(DIMETHYLAMINO)PHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM HYDROGEN SUCCINATE

Structure

Physicochemical Descriptors

Cross References