[(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

Base Information

• Chemical Name: [(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• CAS No.: 186691-13-4
• Molecular Formula: C19H22 N O4 S2
• DSSTox Substance ID: DTXSID5044281
• Nikkaji Number: J2.824.215H

Synonyms:DTXSID5044281;SCHEMBL12880045

Chemical Property of [(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 392.09902553
• Heavy Atom Count: 26
• Complexity: 564

Purity/Quality:

99% ^*data from raw suppliers

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C
• Isomeric SMILES: C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C

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