Chemical : 4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate
Casrn : 128659-25-6 |
MolName : 4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate |
MolecularFormula : 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 |
InChIK : BZFYNIOYVIIEJJ-UHFFFAOYSA-I |
CanonicalSyTyLFy : dfbd6854a855693f |
TotalMolweight : 1127.14 |
Molweight : 776.986 |
MonoisotopicMass : 776.395107 |
CLogP : -9.966 |
CLogS : -5.15 |
H Acceptors : 9 |
TotalSurfaceArea : 589.33 |
Relative PSA : 0.078021 |
PolarSurfaceArea : 57.31 |
Druglikeness : 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 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
2 Click to Load Molecule - 4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate
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