ContaminantDB: Hexocyclium

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:34 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016726

Identification

Common Name

Hexocyclium

Class

Small Molecule

Description

Tral is a town, sub-district and a notified area committee in Pulwama district of Jammu and Kashmir, India, situated 11 km from NH1 Awantipora. Tral is situated 22 kms from district headquarters Pulwama and 45kms from summer capital Srinagar.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexocyclium methyl sulfate	Kegg
Hexocyclium methyl sulfuric acid	Generator
Hexocyclium methyl sulphate	Generator
Hexocyclium methyl sulphuric acid	Generator
Hexocyclium methylsulfate	MeSH
Hexociclium	MeSH
Hexocyclium	MeSH
Tral	KEGG
Hexocyclium methylsulfuric acid	Generator
Hexocyclium methylsulphate	Generator
Hexocyclium methylsulphuric acid	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfuric acid	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulphate	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulphuric acid	Generator

Chemical Formula

C₂₁H₃₆N₂O₅S

Average Molecular Mass

428.590 g/mol

Monoisotopic Mass

428.234 g/mol

CAS Registry Number

115-63-9

IUPAC Name

4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfate

Traditional Name

hexocyclum methyl sulfate(1-)

SMILES

COS([O-])(=O)=O.C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

NSILVESQCSUIAJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

N-methylpiperazine
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tetraalkylammonium salt
Organic sulfuric acid or derivatives
Quaternary ammonium salt
Tertiary alcohol
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Organopnictogen compound
Organic zwitterion
Organic salt
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.0066 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.16 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

DBSALT001391

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tral

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

101587

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

Hexocyclium (CHEM016726)

Structure for CHEM016726: Hexocyclium