3-(2,6-Diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cycloheptathiazol-3-ium perchlorate
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CAS Number 1062158-66-0
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Catalog Number io-406940
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Molecular Weight 414.0000
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SMILES
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| 1 | 3-(2,6-Diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cycloheptathiazol-3-ium perchlorate |
| 2 | 3-(2,6-Diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-3-ium perchlorate |
| 3 | MFCD19443640 |
| 4 | SCHEMBL31388164 |
| 5 | DTXSID00648724 |
| Molecular Formula | C20H28ClNO4S |
|---|---|
| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 414.0000 |
| InChIKey | KFZZMNXIPAZYPN-UHFFFAOYSA-M |
| InChI | InChI=1S/C20H28NS.ClHO4/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 |
| XLogP | 0.0000 |
| ExactMass | 413.1428 |
| MonoisotopicMass | 413.1428 |
| TPSA | 106.0000 |
| Complexity | 433.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 5 |
| RotatableBondCount | 3 |
| HeavyAtomCount | 27 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 2 |
| PatentCount | 1 |
| PatentFamilyCount | 1 |
| LiteratureCount | 0 |
