2-Azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl 4-methylbenzenesulfonate;trihydroxy(oxo)-lambda5-chlorane
Basic information
- CAS
32861-31-7- Standard SMILES
Cc1ccc(S(=O)(=O)OC2CC3c4ccccc4C2c2cccc[n+]23)cc1.[O-][Cl+](O)(O)O- InChIKey
DJLNFOMIHOIRJH-UHFFFAOYSA-N- Molecular formula
- C22H23ClNO7S+
- Average molar mass
- 480.9 g/mol
- Monoisotopic mass
- 480.0883759
Names & identifiers
- Preferred name
- 2-Azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl 4-methylbenzenesulfonate;trihydroxy(oxo)-lambda5-chlorane
- IUPAC
- 2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl 4-methylbenzenesulfonate;trihydroxy(oxo)-λ5-chlorane
Names & synonyms
NSC15359132861-31-7DTXSID60329749NSC-153591
Database identifiers
- CAS
32861-31-7- PubChem CID
- 423449
- DTXSID
DTXSID60329749
Properties
Computed structural properties
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 1
- Complexity
- 686
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Related reactions
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Compound notes
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