EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5052464

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5052464


InChI Key	ZNMIPKZZKFERNT-UHFFFAOYSA-M
Smiles	CC(=O)[O-].CCNc1c(C)cc(cc1)[C+](c1ccc(cc1)N(C)C)c1cc(C)c(NCC)cc1
InChI	InChI=1S/C27H35N3/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23/h9-18,27-29H,7-8H2,1-6H3

InChI Key

ZNMIPKZZKFERNT-UHFFFAOYSA-M

Smiles

CC(=O)[O-].CCNc1c(C)cc(cc1)[C+](c1ccc(cc1)N(C)C)c1cc(C)c(NCC)cc1

InChI

InChI=1S/C27H35N3/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23/h9-18,27-29H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C27H35N3
Molecular Weight	401.28
AlogP	6.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	27.3
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H35N3

Molecular Weight

401.28

AlogP

6.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

27.3

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	72102-55-7
NORMAN SUSDAT
ChemSpider	57523907.0

Resources

Reference

CAS NUMBER

72102-55-7

NORMAN SUSDAT

ChemSpider

57523907.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

[4-(DIMETHYLAMINO)PHENYL]BIS[4-(ETHYLAMINO)-3-METHYLPHENYL]METHYLIUM ACETATE

Structure

Physicochemical Descriptors

Cross References