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Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E)-3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-di<NL>methyl-3H-indol-1-ium-5-sulfonate

CAS Number: 1311966-47-8
Structure Viewer
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CC1(C)c(cc(cc2)S([O-])(=O)=O)c2[N+](CCCCCC(ON(C(CC2)=O)C2=O)=O)=C1/C=C/C=C(\C1(C)C)/N(CCCCCC(ON(C(CC2)=O)C2=O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+]
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: none
Formula
K.C43H49N4O14S2
Molecular Weight
910.008
Drug-likeness
-42.897
CAS
1311966-47-8
InChI key
CBHGNVAPFRTZCF-UHFFFAOYSA-M
SMILES
CC1(C)c(cc(cc2)S([O-])(=O)=O)c2[N+](CCCCCC(ON(C(CC2)=O)C2=O)=O)=C1/C=C/C=C(\C1(C)C)/N(CCCCCC(ON(C(CC2)=O)C2=O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1311966-47-8
Molecule Name Potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E)-3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-di<NL>methyl-3H-indol-1-ium-5-sulfonate
Molecular Formula K.C43H49N4O14S2
SMILES CC1(C)c(cc(cc2)S([O-])(=O)=O)c2[N+](CCCCCC(ON(C(CC2)=O)C2=O)=O)=C1/C=C/C=C(\C1(C)C)/N(CCCCCC(ON(C(CC2)=O)C2=O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+]
InChI InChI=1S/C43H50N4O14S2.K/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51;/h11-13,16-19,26-27H,5-10,14-15
InChI Key CBHGNVAPFRTZCF-UHFFFAOYSA-M
CanonicalSyTyLFy 3251b5953d3b3db6
TotalMolweight 949.106
Molecular Weight 910.008
MonoisotopicMass 909.268671
CLogP -1.8993
CLogS -5.575
H Acceptors 18
TotalSurfaceArea 635.36
Relative PSA 0.29811
PolarSurfaceArea 264.77
Drug-likeness -42.897
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant none
Nasty Functions tert. immonium; N-acyloxy-amide
Shape Index 0.42857
Molecula Flexibility 0.402
Molecular Complexity 0.9927
Fragments 2
Non HAtoms 63
NonCHAtoms 20
Electronegative Atoms 20
Rotatable Bond 20
Rings Closures 6
Small Rings 6
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 26
Symmetricatoms 10
AcidicOxygens 2

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