EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	X95H7DRX99
EPA CompTox	DTXSID90968822

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

X95H7DRX99

EPA CompTox

DTXSID90968822


InChI Key	XFZJGFIKQCCLGK-UHFFFAOYSA-M
Smiles	[I-].C=1C=CC(=CC1)N2CC[N+](C)(C)CC2
InChI	InChI=1/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1

InChI Key

XFZJGFIKQCCLGK-UHFFFAOYSA-M

Smiles

[I-].C=1C=CC(=CC1)N2CC[N+](C)(C)CC2

InChI

InChI=1/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C12H19N2
Molecular Weight	318.06
AlogP	-1.41
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	3.24
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H19N2

Molecular Weight

318.06

AlogP

-1.41

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

3.24

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54-77-3
NORMAN SUSDAT
FDA SRS	X95H7DRX99
PubChem	1316

Resources

Reference

CAS NUMBER

54-77-3

NORMAN SUSDAT

FDA SRS

X95H7DRX99

PubChem

1316

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

1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE

Structure

Physicochemical Descriptors

Cross References