Basic information
- CAS
110271-22-2- Standard SMILES
CC1(C)/C=C\C2=Nc3cc(Br)ccc3[C@@]23CC(=O)N3/C=C(/Cl)c2[nH]c(Br)nc21- InChIKey
YZUYHGCIGFNZJF-RKHPJWSXSA-N- Molecular formula
- C20H15Br2ClN4O
- Average molar mass
- 522.6 g/mol
- Monoisotopic mass
- 519.93011
Overview
Chartelline C has been reported in Chartella papyracea with data available.
Names & identifiers
- Preferred name
- (1S,5E,13Z)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one
- IUPAC
- (1S,5E,13Z)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one
- English name
- (4E,10Z,16bS)-5-Chloro-7,14-dibromo-9,9-dimethyl-1,2,6,9-tetrahydroazete[1',2':1,2]imidazo[4',5':7,8]azecino[3,2-b]indole-2-one
- Molecular formula
- C20H15Br2ClN4O
- Molecular weight
- 522.62
Names & synonyms
SCHEMBL30119561Chartelline C(4E,10Z,16bS)-7,14-Dibromo-5-chloro-6,9-dihydro-9,9-dimethylazeto[1',2':1,2]imidazo[4',5':7,8]azecino[3,2-b]indole-2(1H)-one(4E,10Z,16bS)-5-Chloro-7,14-dibromo-9,9-dimethyl-1,2,6,9-tetrahydroazete[1',2':1,2]imidazo[4',5':7,8]azecino[3,2-b]indole-2-oneAzeto[1',2':1,2]imidazo[4',5':7,8]azecino[3,2-b]indol-2(1H)-one, 7,14-dibromo-5-chloro-6,9-dihydro-9,9-dimethyl-, (4E,10Z,16bS)-
Database identifiers
- CAS
110271-22-2- PubChem CID
- 102060498
- Nikkaji
- J342.519C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 812
Physicochemical properties
- Boiling point
- 704.929 · 704.929±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.884 · 1.884±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.91 · 8.910±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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