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4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate

CAS Number: 128659-25-6
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CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CN(C=C1)C=CC1=C(C(C=C1)=N/C1=C(\c1ccc(/C(/c2cc[n+](C)cc2)=C2\N=C3C=C2)[n-]1)/c1cc[n+](C)cc1)C(C=C1)=N/C1=C3/c(cc1)ccc1OCCC[N+](C)(C)C.[Mn+3]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Mn.C2H3O2.C2H3O2.C2H3O2.C2H3O2.C2H3O2.C50H48N8O
Molecular Weight
776.986
Drug-likeness
1.8313
CAS
128659-25-6
InChI key
BZFYNIOYVIIEJJ-UHFFFAOYSA-I
SMILES
CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CN(C=C1)C=CC1=C(C(C=C1)=N/C1=C(\c1ccc(/C(/c2cc[n+](C)cc2)=C2\N=C3C=C2)[n-]1)/c1cc[n+](C)cc1)C(C=C1)=N/C1=C3/c(cc1)ccc1OCCC[N+](C)(C)C.[Mn+3]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: high
PropertyValue
CAS Number 128659-25-6
Molecule Name 4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate
Molecular Formula Mn.C2H3O2.C2H3O2.C2H3O2.C2H3O2.C2H3O2.C50H48N8O
SMILES CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CN(C=C1)C=CC1=C(C(C=C1)=N/C1=C(\c1ccc(/C(/c2cc[n+](C)cc2)=C2\N=C3C=C2)[n-]1)/c1cc[n+](C)cc1)C(C=C1)=N/C1=C3/c(cc1)ccc1OCCC[N+](C)(C)C.[Mn+3]
InChI InChI=1S/C50H48N8O.5C2H4O2.Mn/c1-55-26-20-35(21-27-55)48-41-14-12-39(51-41)47(34-8-10-38(11-9-34)59-33-7-32-58(4,5)6)40-13-15-42(52-40)49(36-22-28-56(2)29-23-36)44-17-19-46(54-44)50(45-18-16-43(48)53-45)37-24-30-57(3)31-25-37;5*1-2(3)4;/h8-31H,7,32-33H2,1
InChI Key BZFYNIOYVIIEJJ-UHFFFAOYSA-I
CanonicalSyTyLFy dfbd6854a855693f
TotalMolweight 1127.14
Molecular Weight 776.986
MonoisotopicMass 776.395107
CLogP -9.966
CLogS -5.15
H Acceptors 9
TotalSurfaceArea 589.33
Relative PSA 0.078021
PolarSurfaceArea 57.31
Drug-likeness 1.8313
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Nasty Functions twice activated DB; quart. ammon
Shape Index 0.40678
Molecula Flexibility 0.26482
Molecular Complexity 1.0323
Fragments 7
Non HAtoms 59
NonCHAtoms 9
Electronegative Atoms 9
Rotatable Bond 8
Rings Closures 9
Small Rings 8
Aromatic Rings 4
Aromatic Atoms 23
Sp3Atoms 11
Symmetricatoms 10
Amines 1
AlkylAmines 1
Aromatic Nitrogens 3
BasicNitrogens 4

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