Purealidine B

HCID 178506

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Basic information

CAS: 138590-55-3
Standard SMILES: COC1=C(Br)[C@@H](O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)=NO2
InChIKey: VEDYDCILGPEVAY-LETIRJCYSA-O
Molecular formula: C24H30Br4N3O5+
Average molar mass: 760.1 g/mol
Monoisotopic mass: 755.8919

Names & identifiers

Preferred name: Purealidine B
IUPAC: 2-[3,5-dibromo-4-[3-[[(6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-trimethylazanium

Names & synonyms

138590-55-3PUREALIDINE BDTXSID109301622-[3,5-Dibromo-4-(3-{[(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl)(hydroxy)methylidene]amino}propoxy)phenyl]-N,N,N-trimethylethan-1-aminium2-{3,5-Dibromo-4-[3-({[(10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}-N,N,N-trimethylethan-1-aminium

Database identifiers

CAS: 138590-55-3
PubChem CID: 178506
DTXSID: DTXSID10930162

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 89.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 36
Formal charge: 1
Complexity: 895

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