EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20894084

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20894084


InChI Key	KAWOETCRSHTTLN-UHFFFAOYSA-N
Smiles	[I-].[I-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CCC[NH2+]C(CC)CC
InChI	InChI=1/C27H32N4.2HI/c1-3-22(4-2)30-15-8-16-31-26-18-21(29)12-14-24(26)23-13-11-20(28)17-25(23)27(31)19-9-6-5-7-10-19;;/h5-7,9-14,17-18,22,29-30H,3-4,8,15-16,28H2,1-2H3;2*1H

InChI Key

KAWOETCRSHTTLN-UHFFFAOYSA-N

Smiles

[I-].[I-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CCC[NH2+]C(CC)CC

InChI

InChI=1/C27H32N4.2HI/c1-3-22(4-2)30-15-8-16-31-26-18-21(29)12-14-24(26)23-13-11-20(28)17-25(23)27(31)19-9-6-5-7-10-19;;/h5-7,9-14,17-18,22,29-30H,3-4,8,15-16,28H2,1-2H3;2*1H

Property Name	Value
Molecular Formula	C27H33N4
Molecular Weight	668.09
AlogP	6.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	66.83
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H33N4

Molecular Weight

668.09

AlogP

6.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

66.83

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	25535-16-4
NORMAN SUSDAT
PubChem	21117972

Resources

Reference

CAS NUMBER

25535-16-4

NORMAN SUSDAT

PubChem

21117972

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

3,8-DIAMINO-5-[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM DIIODIDE

Structure

Physicochemical Descriptors

Cross References