(4-{[{4-[{[4-(Carbamimidoylimino)cyclohexa-2,5-dien-1-ylidene]amino}(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene}(hydroxy)methyl]imino}cyclohexa-2,5-dien-1-ylidene)[(1-methylpyridin-1-ium-3-yl)am<NL>ino]methanolate--hydrogen iodide (1/2)
CAS Number: 17785-94-3
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C[n+]1cccc(N/C(/[O-])=C(\C=C2)/C=C/C2=N\C(\O)=C(\C=C2)/C=C/C2=C(/N=C(\C=C2)/C=C/C2=N\C(N)=N)\O)c1.I.I
Molecule Information
Mutagenic: low Tumorigenic: low Irritant: none
Formula
HI.HI.C28H25N7O3
Molecular Weight
507.553
Drug-likeness
-2.8335
CAS
17785-94-3
InChI key
YNKHKYBHKUMHGS-UHFFFAOYSA-N
SMILES
C[n+]1cccc(N/C(/[O-])=C(\C=C2)/C=C/C2=N\C(\O)=C(\C=C2)/C=C/C2=C(/N=C(\C=C2)/C=C/C2=N\C(N)=N)\O)c1.I.I
ChemrytIQ
CAS Information Snapshot
Mutagenic
low
Tumorigenic
low
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 17785-94-3 |
| Molecule Name | (4-{[{4-[{[4-(Carbamimidoylimino)cyclohexa-2,5-dien-1-ylidene]amino}(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene}(hydroxy)methyl]imino}cyclohexa-2,5-dien-1-ylidene)[(1-methylpyridin-1-ium-3-yl)am<NL>ino]methanolate--hydrogen iodide (1/2) |
| Molecular Formula | HI.HI.C28H25N7O3 |
| SMILES | C[n+]1cccc(N/C(/[O-])=C(\C=C2)/C=C/C2=N\C(\O)=C(\C=C2)/C=C/C2=C(/N=C(\C=C2)/C=C/C2=N\C(N)=N)\O)c1.I.I |
| InChI | InChI=1S/C28H25N7O3.2HI/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30;;/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38);2*1H |
| InChI Key | YNKHKYBHKUMHGS-UHFFFAOYSA-N |
| CanonicalSyTyLFy | d17df3445abaff7b |
| TotalMolweight | 763.368 |
| Molecular Weight | 507.553 |
| MonoisotopicMass | 507.201888 |
| CLogP | -5.0573 |
| CLogS | -6.44 |
| H Acceptors | 10 |
| H Donors | 5 |
| TotalSurfaceArea | 399.51 |
| Relative PSA | 0.30062 |
| PolarSurfaceArea | 166.38 |
| Drug-likeness | -2.8335 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.65789 |
| Molecula Flexibility | 0.40123 |
| Molecular Complexity | 0.84746 |
| Fragments | 3 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 4 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |