3-(2,4-bis(4-((5-(4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-ylamino)-4-hydroxy-2,7-disulfonaphthalen-3-yl)azo)phenylamino)-1,3,5-triazin-6-ylamino)propyldiethylammonium (CHEM044976)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:43:56 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044976
Identification
Common Name3-(2,4-bis(4-((5-(4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-ylamino)-4-hydroxy-2,7-disulfonaphthalen-3-yl)azo)phenylamino)-1,3,5-triazin-6-ylamino)propyldiethylammonium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-({4-[(2-aminopropyl)imino]-6-({7-[(e)-2-(4-{[6-({4-[(e)-2-[8-({4,6-bis[(2-aminopropyl)imino]-1,3,5-triazinan-2-ylidene}amino)-1-hydroxy-3,6-disulphonaphthalen-2-yl]diazen-1-yl]phenyl}amino)-4-{[3-(diethylamino)propyl]imino}-1,4-dihydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-8-hydroxy-3,6-disulphonaphthalen-1-yl}imino)-1,3,5-triazinan-2-ylidene}amino)propan-2-aminiumGenerator
Chemical FormulaC60H78N27O14S4
Average Molecular Mass1529.700 g/mol
Monoisotopic Mass1528.510 g/mol
CAS Registry NumberNot Available
IUPAC Name1-({4-[(2-aminopropyl)imino]-6-({7-[(E)-2-(4-{[6-({4-[(E)-2-[8-({4,6-bis[(2-aminopropyl)imino]-1,3,5-triazinan-2-ylidene}amino)-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazen-1-yl]phenyl}amino)-4-{[3-(diethylamino)propyl]imino}-1,4-dihydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-8-hydroxy-3,6-disulfonaphthalen-1-yl}imino)-1,3,5-triazinan-2-ylidene}amino)propan-2-aminium
Traditional Name1-({4-[(2-aminopropyl)imino]-6-({7-[(E)-2-(4-{[4-({4-[(E)-2-[8-({4,6-bis[(2-aminopropyl)imino]-1,3,5-triazinan-2-ylidene}amino)-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazen-1-yl]phenyl}amino)-6-{[3-(diethylamino)propyl]imino}-3H-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-8-hydroxy-3,6-disulfonaphthalen-1-yl}imino)-1,3,5-triazinan-2-ylidene}amino)propan-2-aminium
SMILESCCN(CC)CCCN=C1N=C(NC2=CC=C(C=C2)\N=N\C2=C(O)C3=C(C=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)N=C2NC(NC(N2)=NCC(C)N)=NCC(C)N)NC(NC2=CC=C(C=C2)\N=N\C2=C(O)C3=C(C=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)N=C2NC(NC(N2)=NCC(C)[NH3+])=NCC(C)N)=N1
InChI IdentifierInChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)/p+1/b85-83+,86-84+
InChI KeyHJNRIUAWUKVWOI-QKERKZKXSA-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
  • 2-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthol
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Triazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • 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 Solubility0.06 g/LALOGPS
logP-0.16ALOGPS
logP-0.29ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count40ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area635.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity412.49 m³·mol⁻¹ChemAxon
Polarizability162.61 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-06tb-1000790002-f2944f16ef48540366e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9100830001-1a54f7ab10c43865e68fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-9070600011-04881b62ecbda07d9296Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available