Chemical : CTK1C7854
Casrn : 446242-10-0 |
MolName : CTK1C7854 |
MolecularFormula : I.I.I.C30H44N3S3 |
Smiles : CCCC[n+](cc1)ccc1SCC(CSc1cc[n+](CCCC)cc1)Sc1cc[n+](CCCC)cc1.[I-].[I-].[I-] |
InChI : InChI=1S/C30H44N3S3.3HI/c1-4-7-16-31-19-10-27(11-20-31)34-25-30(36-29-14-23-33(24-15-29)18-9-6-3)26-35-28-12-21-32(22-13-28)17-8-5-2;;;/h10-15,19-24,30H,4-9,16-18,25-26H2,1-3H3;3*1H/q+3;;;/p-3 |
InChIK : RPCQCHPFVUFJCR-UHFFFAOYSA-K |
CanonicalSyTyLFy : 5d8a92b975ed15c2 |
TotalMolweight : 923.598 |
Molweight : 542.898 |
MonoisotopicMass : 542.269732 |
CLogP : -4.9257 |
CLogS : -4.555 |
H Acceptors : 3 |
TotalSurfaceArea : 437.79 |
Relative PSA : 0.13877 |
PolarSurfaceArea : 87.54 |
Druglikeness : -1.9346 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.65012 |
Molecular Complexity : 0.6766 |
Fragments : 4 |
Non HAtoms : 36 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 17 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 18 |
Symmetricatoms : 16 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |