Agn-PC-0lngq1
Basic information
- CAS
26075-94-5- Standard SMILES
O=C1CC2OCC=C3C[N+]4(SS(=O)(=O)[O-])CCC56c7ccccc7N1C5C2C3CC64- InChIKey
YIBDMWHJIAVDKG-UHFFFAOYSA-N- Molecular formula
- C21H22N2O5S2
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.09701415
Names & identifiers
- Preferred name
- Agn-PC-0lngq1
- IUPAC
- 14-oxo-6-sulfonatosulfanyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium
Names & synonyms
26075-94-5AGN-PC-0LNGQ1DTXSID10408795NSC138997NSC-138997S-(10-Oxostrychnidin-19-ium-19-yl) sulfurothioate
Database identifiers
- CAS
26075-94-5- PubChem CID
- 5148985
- DTXSID
DTXSID10408795
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 950
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Related reactions
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Compound notes
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