1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol
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CAS Number 63181-98-6
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Catalog Number io-407009
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Molecular Weight 457.6000
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SMILES N(C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(Cc2c(cccc2)C=C)C.c1(c(cccc1)C=C)C=C
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| 1 | 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol |
| 2 | DTXSID90979175 |
| 3 | STVMLWQMXHXTJS-ULVCUCBLSA-N |
| 4 | AMBERLITE IRA-743 ION-EXCHANGE RESIN |
| 5 | 1,2-Diethenylbenzene--1-C-{[(2-ethenylphenyl)methyl](methyl)amino}hexitol (1/1) |
| Molecular Formula | C26H35NO6 |
|---|---|
| Canonical SMILES | N(C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(Cc2c(cccc2)C=C)C.c1(c(cccc1)C=C)C=C |
| Isomeric SMILES | N(C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(Cc2c(cccc2)C=C)C.c1(c(cccc1)C=C)C=C |
| Molecular Weight | 457.6000 |
| InChIKey | STVMLWQMXHXTJS-ULVCUCBLSA-N |
| InChI | InChI=1S/C16H25NO6.C10H10/c1-3-10-6-4-5-7-11(10)8-17(2)16(23)15(22)14(21)13(20)12(19)9-18;1-3-9-7-5-6-8-10(9)4-2/h3-7,12-16,18-23H,1,8-9H2,2H3;3-8H,1-2H2/t12-,13-,14+,15-,16?;/m1./s1 |
| XLogP | 0.0000 |
| ExactMass | 457.2500 |
| MonoisotopicMass | 457.2500 |
| TPSA | 125.0000 |
| Complexity | 463.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 6 |
| HBondAcceptorCount | 7 |
| RotatableBondCount | 11 |
| HeavyAtomCount | 33 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 5 |
| DefinedAtomStereoCount | 4 |
| UndefinedAtomStereoCount | 1 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 2 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 0 |
