Chemical : Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, iodide (1:1)
Casrn : 63123-36-4 |
MolName : Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, iodide (1:1) |
MolecularFormula : I.C26H31N2O4S2 |
Smiles : CC(C=C1Sc(ccc(OC)c2)c2N1CCCO)=Cc1[n+](CCCO)c(cc(cc2)OC)c2s1.[I-] |
InChI : InChI=1S/C26H31N2O4S2.HI/c1-18(14-25-27(10-4-12-29)21-16-19(31-2)6-8-23(21)33-25)15-26-28(11-5-13-30)22-17-20(32-3)7-9-24(22)34-26;/h6-9,14-17,29-30H,4-5,10-13H2,1-3H3;1H/q+1;/p-1 |
InChIK : FQPTWMOIDJRKIA-UHFFFAOYSA-M |
CanonicalSyTyLFy : caed2caf37fedee8 |
TotalMolweight : 626.574 |
Molweight : 499.674 |
MonoisotopicMass : 499.172523 |
CLogP : 0.3025 |
CLogS : -4.886 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 376.61 |
Relative PSA : 0.23993 |
PolarSurfaceArea : 119.58 |
Druglikeness : 1.2724 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.39155 |
Molecular Complexity : 0.92014 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 15 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, iodide (1:1)
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