1-Butanone, 4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-phenyl-, trans-, (E)-2-butenedioate (1:1)
Basic information
- CAS
112853-82-4- Standard SMILES
O=C(CCCN1CC[C@@H]2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccccc1.O=C(O)/C=C/C(=O)O- InChIKey
DPBQDFLSAMBPRQ-UWUHBFQLSA-N- Molecular formula
- C29H32N2O5
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.23112213
Names & identifiers
- Preferred name
- 1-Butanone, 4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-phenyl-, trans-, (E)-2-butenedioate (1:1)
- IUPAC
- 4-[(4aR,11aR)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-1-phenylbutan-1-one;(E)-but-2-enedioic acid
Names & synonyms
1-Butanone, 4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-phenyl-, trans-, (E)-2-butenedioate (1:1)112853-82-4RefChem:1055124
Database identifiers
- CAS
112853-82-4- PubChem CID
- 6450583
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 662
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Compound notes
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