3,8-Diazabicyclo(3.2.1)octane, 3-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-8-methyl-, (Z)-2-butenedioate (1:1)
Basic information
- CAS
37589-28-9- Standard SMILES
CSc1ccc2c(c1)C(N1CC3CCC(C1)N3C)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O- InChIKey
SVKBSGCYMWRVKM-WLHGVMLRSA-N- Molecular formula
- C26H30N2O4S2
- Average molar mass
- 498.7 g/mol
- Monoisotopic mass
- 498.16469979
Names & identifiers
- Preferred name
- 3,8-Diazabicyclo(3.2.1)octane, 3-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-8-methyl-, (Z)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;8-methyl-3-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,8-diazabicyclo[3.2.1]octane
Names & synonyms
3,8-Diazabicyclo(3.2.1)octane, 3-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-8-methyl-, (Z)-2-butenedioate (1:1)37589-28-9RefChem:1066170
Database identifiers
- CAS
37589-28-9- PubChem CID
- 6445587
Properties
Computed structural properties
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 606
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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