ContaminantDB: Disiquonium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:22:15 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017460

Identification

Common Name

Disiquonium chloride

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₆₀ClNO₃Si

Average Molecular Mass

510.320 g/mol

Monoisotopic Mass

509.403 g/mol

CAS Registry Number

68959-20-6

IUPAC Name

bis(decyl)(methyl)[3-(trimethoxysilyl)propyl]azanium chloride

Traditional Name

bis(decyl)(methyl)[3-(trimethoxysilyl)propyl]azanium chloride

SMILES

[Cl-].CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC

InChI Identifier

InChI=1S/C27H60NO3Si.ClH/c1-7-9-11-13-15-17-19-21-24-28(3,25-22-20-18-16-14-12-10-8-2)26-23-27-32(29-4,30-5)31-6;/h7-27H2,1-6H3;1H/q+1;/p-1

InChI Key

AXPYABZPAWSUMG-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Quaternary ammonium salt
Tetraalkylammonium salt
Silyl ether
Organic metalloid salt
Organoheterosilane
Organic chloride salt
Organic salt
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.6e-06 g/L	ALOGPS
logP	5.13	ALOGPS
logP	3.23	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	148.35 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0301590000-46d16bd4bcef07083400	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4201900000-ab8cbc2bbb54b3bb705b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3902600000-e5692bf6e0cb14efb4dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zmi-1900000000-b51532642d43d096270f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kg2-1709220000-d4806568fdace1a8492b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-1559000000-20ce888ce66ccc3c865d	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

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

62253

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

Disiquonium chloride (CHEM017460)

Structure for CHEM017460: Disiquonium chloride