Pyridinium, 1-[4-[[4-[2-[5-(acetylamino)-2-methoxy-4-[2-(3,6,8-trisulfo-2-naphthalenyl)diazenyl]phenyl]diazenyl]-8-sulfo-1-naphthalenyl]amino]-6-amino-1,3,5-triazin-2-yl]-3-carboxy- (CHEM043280)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:47:18 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043280
Identification
Common NamePyridinium, 1-[4-[[4-[2-[5-(acetylamino)-2-methoxy-4-[2-(3,6,8-trisulfo-2-naphthalenyl)diazenyl]phenyl]diazenyl]-8-sulfo-1-naphthalenyl]amino]-6-amino-1,3,5-triazin-2-yl]-3-carboxy-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Carboxy-1-(6-{[4-(2-{5-[(1-hydroxyethylidene)amino]-2-methoxy-4-[2-(3,6,8-trisulphonaphthalen-2-yl)diazen-1-yl]phenyl}diazen-1-yl)-8-sulphonaphthalen-1-yl]imino}-4-imino-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-1λ⁵-pyridin-1-yliumGenerator
Chemical FormulaC38H30N11O16S4
Average Molecular Mass1024.960 g/mol
Monoisotopic Mass1024.075 g/mol
CAS Registry Number1316184-44-7
IUPAC Name3-carboxy-1-(6-{[4-(2-{5-[(1-hydroxyethylidene)amino]-2-methoxy-4-[2-(3,6,8-trisulfonaphthalen-2-yl)diazen-1-yl]phenyl}diazen-1-yl)-8-sulfonaphthalen-1-yl]imino}-4-imino-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-1lambda5-pyridin-1-ylium
Traditional Name3-carboxy-1-(4-{[4-(2-{5-[(1-hydroxyethylidene)amino]-2-methoxy-4-[2-(3,6,8-trisulfonaphthalen-2-yl)diazen-1-yl]phenyl}diazen-1-yl)-8-sulfonaphthalen-1-yl]imino}-6-imino-3,5-dihydro-1,3,5-triazin-2-yl)-1lambda5-pyridin-1-ylium
SMILESCOC1=C(C=C(N=C(C)O)C(=C1)N=NC1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)N=NC1=C2C=CC=C(C2=C(C=C1)N=C1NC(=N)N=C(N1)[N+]1=CC=CC(=C1)C(O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C38H29N11O16S4/c1-18(50)40-26-15-28(30(65-2)16-27(26)46-48-29-14-23-20(12-33(29)69(62,63)64)11-21(66(53,54)55)13-32(23)68(59,60)61)47-45-24-8-9-25(34-22(24)6-3-7-31(34)67(56,57)58)41-37-42-36(39)43-38(44-37)49-10-4-5-19(17-49)35(51)52/h3-17H,1-2H3,(H8-,39,40,41,42,43,44,47,48,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChI KeyFXDZGEHGDLOBCJ-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • Acetanilide
  • N-acetylarylamine
  • 1-sulfo,2-unsubstituted aromatic compound
  • Pyridine carboxylic acid or derivatives
  • Arylsulfonic acid or derivatives
  • Pyridine carboxylic acid
  • Anilide
  • Methoxyaniline
  • N-arylamide
  • Phenoxy compound
  • 2,4-diamine-s-triazine
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Amino-1,3,5-triazine
  • Alkyl aryl ether
  • Aminotriazine
  • Pyridinium
  • Pyridine
  • Monocyclic benzene moiety
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Acetamide
  • Vinylogous amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Azo compound
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.016 g/LALOGPS
logP-0.13ALOGPS
logP1.11ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area422.55 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity261.63 m³·mol⁻¹ChemAxon
Polarizability98.85 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9005211008-e9725c3fb91c8fe2b803Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7o-2001420009-e0c9f04d9949e49fbb3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-2197311022-a2948d11f84c5f459582Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID89803079
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available