EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	0X0RL40Y6H
EPA CompTox	DTXSID6035491

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

0X0RL40Y6H

EPA CompTox

DTXSID6035491


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	FARBQUXLIQOIDY-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCC[N+](C)(C)CCCCCCCC
InChI	InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1

InChI Key

FARBQUXLIQOIDY-UHFFFAOYSA-M

Smiles

[Cl-].CCCCCCCC[N+](C)(C)CCCCCCCC

InChI

InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C18H40ClN
Molecular Weight	305.28
AlogP	2.79
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	14.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H40ClN

Molecular Weight

305.28

AlogP

2.79

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

14.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5538-94-3
NORMAN SUSDAT
FDA SRS	0X0RL40Y6H

Resources

Reference

CAS NUMBER

5538-94-3

NORMAN SUSDAT

FDA SRS

0X0RL40Y6H


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-OCTANAMINIUM, N,N-DIMETHYL-N-OCTYL-, CHLORIDE (1:1)

Structure

Physicochemical Descriptors

Cross References