Chemical : 10,10'-Dimethyl-9,9'-biacridin-10-ium diiodide
Casrn : 62907-64-6 |
MolName : 10,10'-Dimethyl-9,9'-biacridin-10-ium diiodide |
MolecularFormula : I.I.C28H22N2 |
Smiles : C[n+](c1ccccc11)c(cccc2)c2c1-c1c(cccc2)c2[n+](C)c2ccccc12.[I-].[I-] |
InChI : InChI=1S/C28H22N2.2HI/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;;/h3-18H,1-2H3;2*1H/q+2;;/p-2 |
InChIK : ZZPMANZKZNYQPH-UHFFFAOYSA-L |
CanonicalSyTyLFy : 9e8ff507a71b77c3 |
TotalMolweight : 640.297 |
Molweight : 386.497 |
MonoisotopicMass : 386.178298 |
CLogP : -1.2626 |
CLogS : -7.442 |
H Acceptors : 2 |
TotalSurfaceArea : 290.54 |
Relative PSA : 0.018999 |
PolarSurfaceArea : 7.76 |
Druglikeness : -2.515 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.33333 |
Molecula Flexibility : 0.20959 |
Molecular Complexity : 0.93402 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 28 |
Sp3Atoms : 2 |
Symmetricatoms : 21 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |