Chemical : Benzothiazolium, 3-ethyl-2-[5-[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1,3-pentadien-1-yl]-, iodide (1:1)
Casrn : 36528-80-0 |
MolName : Benzothiazolium, 3-ethyl-2-[5-[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1,3-pentadien-1-yl]-, iodide (1:1) |
MolecularFormula : I.C32H35N2S2 |
Smiles : CCN1c(cccc2)c2SC1=CC(CC(C)(C)C1)=CC1=CC=CC=Cc1[n+](CC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C32H35N2S2.HI/c1-5-33-26-15-10-12-17-28(26)35-30(33)19-9-7-8-14-24-20-25(23-32(3,4)22-24)21-31-34(6-2)27-16-11-13-18-29(27)36-31;/h7-21H,5-6,22-23H2,1-4H3;1H/q+1;/p-1 |
InChIK : LUDOBHXXKVQGQD-UHFFFAOYSA-M |
CanonicalSyTyLFy : bc7f5fdb63233e1a |
TotalMolweight : 638.676 |
Molweight : 511.776 |
MonoisotopicMass : 511.224163 |
CLogP : 3.9085 |
CLogS : -7.077 |
H Acceptors : 2 |
TotalSurfaceArea : 403.27 |
Relative PSA : 0.1095 |
PolarSurfaceArea : 60.66 |
Druglikeness : 1.6983 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.52778 |
Molecula Flexibility : 0.23435 |
Molecular Complexity : 0.89368 |
Fragments : 2 |
Non HAtoms : 36 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
2 Click to Load Molecule - Benzothiazolium, 3-ethyl-2-[5-[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1,3-pentadien-1-yl]-, iodide (1:1)
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