ContaminantDB: N-Methylnicotinium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:37:49 UTC

Update Date

2016-11-09 01:17:31 UTC

Accession Number

CHEM022505

Identification

Common Name

N-Methylnicotinium

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-3-(1-methyl-2-pyrrolidinyl)-pyridinium	HMDB
N-Methylnicotinium acetate	HMDB, MeSH
N-Methylnicotinium ion	HMDB, MeSH
Nicotine isomethiodide	HMDB, MeSH
Nicotine isomethonium ion	HMDB
N-Methylnicotinium acetate, (R)-isomer	MeSH, HMDB
N-Methylnicotinium acetate, (S)-isomer	MeSH, HMDB
N-Methylnicotinium bromide	MeSH, HMDB
N-Methylnicotinium, (R)-isomer	MeSH, HMDB
N-Methylnicotinium, (S)-isomer	MeSH, HMDB
N-Methylnicotinium, (iodide(S))-isomer, 3H-labeled	MeSH, HMDB
N-Methylnicotinium, bromide(S)-isomer	MeSH, HMDB
N-Methylnicotinium, iodide(R)-isomer	MeSH, HMDB
N-Methylnicotinium, iodide(S)-isomer	MeSH, HMDB
N-Methylnicotinium	MeSH

Chemical Formula

C₁₁H₁₇N₂

Average Molecular Mass

177.266 g/mol

Monoisotopic Mass

177.139 g/mol

CAS Registry Number

24554-05-0

IUPAC Name

1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium

Traditional Name

nicotine isomethonium ion

SMILES

CN1CCCC1C1=CC=C[N+](C)=C1

InChI Identifier

InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1

InChI Key

HIOROZIUERMMRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrrolidinylpyridines

Direct Parent

Pyrrolidinylpyridines

Alternative Parents

Substituents

Pyrrolidinylpyridine
Alkaloid or derivatives
N-methylpyridinium
Aralkylamine
Pyridinium
N-alkylpyrrolidine
Pyrrolidine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	-3	ALOGPS
logP	-2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.81 m³·mol⁻¹	ChemAxon
Polarizability	21.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02e9-4900000000-441a5276fdcefad0a102	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-50374a96b3ecfc7d4f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-3443617f3f3d2f8c440b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bu3-9800000000-dc8f2396360598480dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-9ce652420423011f89ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1900000000-36a6801cd47aebdae79c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-7900000000-acd3447ec3811e6e465a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-54fc27f8d06127c1b85e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004m-4900000000-76b295011c3e9023d8d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9300000000-a8bc3d2a78ad7c4e6759	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0001009

FooDB ID

FDB022367

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

1533

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

417

ChEBI ID

Not Available

PubChem Compound ID

430

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-Methylnicotinium (CHEM022505)

Structure for CHEM022505: N-Methylnicotinium