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Tetrapotassium 2-[4-{5-[2-(2,5-disulfonatophenyl)-5-(ethoxycarbonyl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1,4-disulf<NL>onate

CAS Number: 160683-19-2
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CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
K.K.K.K.C29H22N4O18S4
Molecular Weight
842.768
Drug-likeness
-6.3725
CAS
160683-19-2
InChI key
ORTHAXSVXQUGPT-UHFFFAOYSA-J
SMILES
CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: low
PropertyValue
CAS Number 160683-19-2
Molecule Name Tetrapotassium 2-[4-{5-[2-(2,5-disulfonatophenyl)-5-(ethoxycarbonyl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1,4-disulf<NL>onate
Molecular Formula K.K.K.K.C29H22N4O18S4
SMILES CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]
InChI InChI=1S/C29H26N4O18S4.4K/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49;;;;/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,4
InChI Key ORTHAXSVXQUGPT-UHFFFAOYSA-J
CanonicalSyTyLFy 687864bace8bdb00
TotalMolweight 999.16
Molecular Weight 842.768
MonoisotopicMass 841.981196
CLogP -11.004
CLogS 1.803
H Acceptors 22
H Donors 1
TotalSurfaceArea 549.16
Relative PSA 0.49834
PolarSurfaceArea 379.93
Drug-likeness -6.3725
Mutagenic none
Tumorigenic none
Reproductive Effective low
Irritant high
Nasty Functions twice activated DB
Shape Index 0.38182
Molecula Flexibility 0.2991
Molecular Complexity 1.0244
Fragments 5
Non HAtoms 55
NonCHAtoms 26
Electronegative Atoms 26
Rotatable Bond 15
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 14
Symmetricatoms 4
AcidicOxygens 4

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