Chemical : 1-Ethyl-2-({3-[(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)methyl]cyclohex-2-en-1-ylidene}methyl)naphtho[1,2-d][1,3]thiazol-1-ium iodide
Casrn : 54118-21-7 |
MolName : 1-Ethyl-2-({3-[(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)methyl]cyclohex-2-en-1-ylidene}methyl)naphtho[1,2-d][1,3]thiazol-1-ium iodide |
MolecularFormula : I.C34H31N2S2 |
Smiles : CCN1c(c2ccccc2cc2)c2SC1=CC(CCC1)=CC1=Cc1[n+](CC)c(c2ccccc2cc2)c2s1.[I-] |
InChI : InChI=1S/C34H31N2S2.HI/c1-3-35-31(37-29-18-16-25-12-5-7-14-27(25)33(29)35)21-23-10-9-11-24(20-23)22-32-36(4-2)34-28-15-8-6-13-26(28)17-19-30(34)38-32;/h5-8,12-22H,3-4,9-11H2,1-2H3;1H/q+1;/p-1 |
InChIK : NBZHHJVZVPUXKV-UHFFFAOYSA-M |
CanonicalSyTyLFy : 73f9ba45a4a4f843 |
TotalMolweight : 658.666 |
Molweight : 531.766 |
MonoisotopicMass : 531.192863 |
CLogP : 4.3833 |
CLogS : -9.328 |
H Acceptors : 2 |
TotalSurfaceArea : 398.3 |
Relative PSA : 0.11087 |
PolarSurfaceArea : 60.66 |
Druglikeness : -0.1687 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.25394 |
Molecular Complexity : 0.95114 |
Fragments : 2 |
Non HAtoms : 38 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 5 |
Aromatic Atoms : 23 |
Sp3Atoms : 9 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - 1-Ethyl-2-({3-[(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)methyl]cyclohex-2-en-1-ylidene}methyl)naphtho[1,2-d][1,3]thiazol-1-ium iodide
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