Basic information
- CAS
93361-93-4- Standard SMILES
O=C([O-])/C=C\C(=O)O.c1ccc2c(c1)CC1C[NH2+]Cc3cccc(c31)S2- InChIKey
AQQSBMUTIZCLBU-BTJKTKAUSA-N- Molecular formula
- C20H19NO4S
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.10347926
Names & identifiers
- Preferred name
- 1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-, (Z)-2-butenedioate (1:1)
- IUPAC
- (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Names & synonyms
1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-, (Z)-2-butenedioate (1:1)93361-93-4RefChem:10577002,3,12,12a-Tetrahydro-1H-(1)benzothiepino(2,3,4-ed)isoquinoline hydrogen maleate
Database identifiers
- CAS
93361-93-4- PubChem CID
- 6435526
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 435
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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