Basic information
- CAS
67238-95-3- Standard SMILES
C[NH+]1CCC[NH+](c2c3c(nc4ccccc24)CCCCC3)CC1.O=C([O-])C(=O)O.O=C([O-])C(=O)O- InChIKey
BBNWGUZEPIUGAT-UHFFFAOYSA-N- Molecular formula
- C24H31N3O8
- Average molar mass
- 489.5 g/mol
- Monoisotopic mass
- 489.21111496
Names & identifiers
- Preferred name
- 6H-Cyclohepta(b)quinoline 7,8,9,10-tetrahydro-11-(4-methylhexahydro-1H-1,4-diazepin-1-yl)-, dioxalate, monohydrate
- IUPAC
- bis(2-hydroxy-2-oxoacetate);11-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
Names & synonyms
67238-95-36H-Cyclohepta(b)quinoline 7,8,9,10-tetrahydro-11-(4-methylhexahydro-1H-1,4-diazepin-1-yl)-, dioxalate, monohydrateRefChem:1074171DTXSID1013844906H-Cyclohepta(b)quinoline 7,8,9,10-tetrahydro-11-(4-methylhexahydro-1H-1,4-diazepin-1-yl)-, dioxalate
Database identifiers
- CAS
67238-95-3- PubChem CID
- 49705
- DTXSID
DTXSID101384490
Properties
Computed structural properties
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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