D-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1) (CHEM010728)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:27:14 UTC
Update Date2016-11-09 01:14:15 UTC
Accession NumberCHEM010728
Identification
Common NameD-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconateChEBI
Chlorhexidine D-digluconateChEBI
Chlorhexidine di-D-gluconateChEBI
Chlorhexidine digluconateChEBI
HibiclensChEBI
PeridexChEBI
Hibitane gluconateKegg
PeriogardKegg
1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconic acidGenerator
Chlorhexidine D-digluconic acidGenerator
Chlorhexidine di-D-gluconic acidGenerator
Chlorhexidine digluconic acidGenerator
Hibitane gluconic acidGenerator
Chlorhexidine gluconic acidGenerator
2-[6-[[amino-[[amino-(4-chloroanilino)Methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoateGenerator
HexidineMeSH
1,1'-HBCBMeSH
ChlorhexamedMeSH
GibitanMeSH
HibiscrubMeSH
HibisolMeSH
HibitaneMeSH
Corsodyl iciMeSH
perio ChipMeSH
AvagardMeSH
Curasept ads 220MeSH
Dyna-hexMeSH
EludrilMeSH
HibidentMeSH
Chlorhexidine bigluconateMeSH
Chlorhexidine gluconateMeSH
Chlorhexidine di gluconic acidGenerator
Chemical FormulaC34H54Cl2N10O14
Average Molecular Mass897.760 g/mol
Monoisotopic Mass896.320 g/mol
CAS Registry Number18472-51-0
IUPAC Namebis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-{N-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide
Traditional NameN-(4-chlorophenyl)-1-{N-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide digluconate
SMILES[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
InChI IdentifierInChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChI KeyYZIYKJHYYHPJIB-UUPCJSQJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Gluconic_acid
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Halobenzene
  • Chlorobenzene
  • Biguanide
  • Beta-hydroxy acid
  • Benzenoid
  • Monosaccharide
  • Aryl halide
  • Aryl chloride
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Fatty acid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carboximidamide
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Imine
  • Organohalogen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP2.71ALOGPS
logP4.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)10.52ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area167.58 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity181.71 m³·mol⁻¹ChemAxon
Polarizability54.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-cbe16ccfde6b37b060e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-cbe16ccfde6b37b060e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-cbe16ccfde6b37b060e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000090-a00cb117fdc18f1a0f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000090-a00cb117fdc18f1a0f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000000090-a00cb117fdc18f1a0f58Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorhexidine
Chemspider IDNot Available
ChEBI ID28312
PubChem Compound ID29089
Kegg Compound IDC08038
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available