Basic information
- CAS
93361-73-0- Standard SMILES
C[NH+]1Cc2cccc3c2C(Cc2ccccc2S3)C1.O=C([O-])/C=C\C(=O)O- InChIKey
DFRTVFKMDZGREV-BTJKTKAUSA-N- Molecular formula
- C21H21NO4S
- Average molar mass
- 383.5 g/mol
- Monoisotopic mass
- 383.11912932
Names & identifiers
- Preferred name
- 1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-, (Z)-2-butenedioate (1:1)
- IUPAC
- (Z)-4-hydroxy-4-oxobut-2-enoate;12-methyl-2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Names & synonyms
93361-73-01H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-, (Z)-2-butenedioate (1:1)RefChem:10577012,3,12,12a-Tetrahydro-2-methyl-1H-(1)benzothiepino(4,3,2-de)isoquinoline maleate2-Methyl-2,3,12,12a-tetrahydro-1H-(1)benzothiepino(2,3,4-ed)isoquinoline hydrogen maleate
Database identifiers
- CAS
93361-73-0- PubChem CID
- 6435525
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 461
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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