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SummaryGeometryRelated PDB entries

BO6

Summary
Name:3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole
Formula:C28 H25 N3
Formal charge:2
Formula weight:403.518 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63,6-bis[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9~{H}-carbazole

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1
InChIKeyInChI1.03LXYNXOVLEQWDLL-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1
SMILESCACTVS3.385C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+](C)cc5)cc4c3c2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6C[n+]1ccc(cc1)/C=C/c2cc3c4c([nH]c3cc2)ccc(c4)/C=C/c5cc[n+](cc5)C
SMILESOpenEye OEToolkits2.0.6C[n+]1ccc(cc1)C=Cc2ccc3c(c2)c4cc(ccc4[nH]3)C=Cc5cc[n+](cc5)C

226707

数据于2024-10-30公开中

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