EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID30988847

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID30988847


InChI Key	RVJGNLJKCPOIQA-UHFFFAOYSA-N
Smiles	O=C(NCCC[N+](C)(C)CC)CCCCCCCCCCC.O=S(=O)([O-])OCC
InChI	InChI=1/C19H40N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(3,4)6-2;1-2-6-7(3,4)5/h5-18H2,1-4H3;2H2,1H3,(H,3,4,5)

InChI Key

RVJGNLJKCPOIQA-UHFFFAOYSA-N

Smiles

O=C(NCCC[N+](C)(C)CC)CCCCCCCCCCC.O=S(=O)([O-])OCC

InChI

InChI=1/C19H40N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(3,4)6-2;1-2-6-7(3,4)5/h5-18H2,1-4H3;2H2,1H3,(H,3,4,5)

Property Name	Value
Molecular Formula	C19H41N2O
Molecular Weight	438.31
AlogP	3.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	99.02
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H41N2O

Molecular Weight

438.31

AlogP

3.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

99.02

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69125-07-1
NORMAN SUSDAT
PubChem	3017912

Resources

Reference

CAS NUMBER

69125-07-1

NORMAN SUSDAT

PubChem

3017912

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

ETHYLDIMETHYL[3-[(1-OXODODECYL)AMINO]PROPYL]AMMONIUM ETHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References