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Catalog Number | ACM524618-1 |
CAS Number | 524-61-8 |
Structure | ![]() |
Synonyms | Methanol sulfate dihydrate |
Molecular Weight | 686.9 |
InChI | InChI=1S/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t2*13-,14-,18-,19+;/m0./s1 |
InChI Key | WBBHOISPYYYBTC-IDJJGHEZSA-N |
Purity | 98%+ |
Complexity | 494 |
Covalently-Bonded Unit Count | 3 |
Defined Atom Stereocenter Count | 8 |
Exact Mass | 686.31380637 |
Heavy Atom Count | 49 |
Hydrogen Bond Acceptor Count | 10 |
Hydrogen Bond Donor Count | 4 |
Isomeric SMILES | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O.OS(=O)(=O)O |
Monoisotopic Mass | 686.31380637 |
PhysicalState | Solid |
Rotatable Bond Count | 6 |
Topological Polar Surface Area | 156 Ų |
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