Chemical : Spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[3-(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)-2-methyl-1-propen-1-yl]-, iodide (1:1)
Casrn : 65104-21-4 |
MolName : Spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[3-(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)-2-methyl-1-propen-1-yl]-, iodide (1:1) |
MolecularFormula : I.C34H39N2O4S2 |
Smiles : CCN1c(cc2OC3(CCCCC3)Oc2c2)c2SC1=CC(C)=Cc1[n+](CC)c(cc2OC3(CCCCC3)Oc2c2)c2s1.[I-] |
InChI : InChI=1S/C34H39N2O4S2.HI/c1-4-35-23-18-25-27(39-33(37-25)12-8-6-9-13-33)20-29(23)41-31(35)16-22(3)17-32-36(5-2)24-19-26-28(21-30(24)42-32)40-34(38-26)14-10-7-11-15-34;/h16-21H,4-15H2,1-3H3;1H/q+1;/p-1 |
InChIK : UTTUSWSRDSIDRB-UHFFFAOYSA-M |
CanonicalSyTyLFy : d4151c993c4d47d4 |
TotalMolweight : 730.726 |
Molweight : 603.826 |
MonoisotopicMass : 603.235123 |
CLogP : 4.3075 |
CLogS : -8.616 |
H Acceptors : 6 |
TotalSurfaceArea : 433.29 |
Relative PSA : 0.19423 |
PolarSurfaceArea : 97.58 |
Druglikeness : -1.9723 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.54762 |
Molecula Flexibility : 0.26901 |
Molecular Complexity : 0.99874 |
Fragments : 2 |
Non HAtoms : 42 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 8 |
Small Rings : 8 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 23 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
2 Click to Load Molecule - Spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[3-(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)-2-methyl-1-propen-1-yl]-, iodide (1:1)
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