EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID10962024

Keyword(s):

Drinking Water Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID10962024


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


InChI Key	RWPRNPXSHGRVPR-UHFFFAOYSA-M
Smiles	[I-].C(C)[N+]1(CCCCC1)C
InChI	InChI=1S/C8H18N.HI/c1-3-9(2)7-5-4-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1

InChI Key

RWPRNPXSHGRVPR-UHFFFAOYSA-M

Smiles

[I-].C(C)[N+]1(CCCCC1)C

InChI

InChI=1S/C8H18N.HI/c1-3-9(2)7-5-4-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C8H18IN
Molecular Weight	255.05
AlogP	-1.36
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H18IN

Molecular Weight

255.05

AlogP

-1.36

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4186-71-4
NORMAN SUSDAT
PubChem	20153
ChemSpider	18987.0

Resources

Reference

CAS NUMBER

4186-71-4

NORMAN SUSDAT

PubChem

20153

ChemSpider

18987.0


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-ETHYL-1-METHYLPIPERIDIN-1-IUM IODIDE

Structure

Physicochemical Descriptors

Cross References