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(3S,5S,6R,8S)-8-Allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium 4-methylbenzenesulfonate

HCID 86660747
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC(C)[C@@H]2CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey
AGRUIOAJJPPPRF-HGIOAESFSA-M
Molecular formula
C33H37Cl2NO4S
Average molar mass
614.6 g/mol
Monoisotopic mass
613.1820352

Names & identifiers

Preferred name
(3S,5S,6R,8S)-8-Allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium 4-methylbenzenesulfonate
IUPAC
(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;4-methylbenzenesulfonate

Names & synonyms

SCHEMBL9992463AGRUIOAJJPPPRF-HGIOAESFSA-M(3S,5S,6R,8S)-8-Allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium 4-methylbenzenesulfonate

Database identifiers

PubChem CID
86660747

Properties

Computed structural properties

Topological polar surface area
77.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
41
Formal charge
0
Complexity
848

Related reactions

2 records
New reaction record
HRID 932246 reaction equation
HRID 932246As productuspto-grants-2016_03
HRID 1048560 reaction equation
HRID 1048560As productuspto-grants-2013_10

Compound notes

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