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SummaryGeometryRelated PDB entries

9X1

Summary
Name:1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}
Synonyms:TCD-717
Formula:C46 H38 Cl2 N4
Formal charge:2
Formula weight:717.727 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}
OpenEye OEToolkits2.0.6~{N}-(4-chlorophenyl)-1-[[4-[4-[[4-[(4-chlorophenyl)-methyl-amino]quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-~{N}-methyl-quinolin-1-ium-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(Cl)cc1)N(C)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c8ccc(C[n+]5ccc(c6c5cccc6)N(C)c7ccc(cc7)Cl)cc8
InChIInChI1.03InChI=1S/C46H38Cl2N4/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40/h3-30H,31-32H2,1-2H3/q+2
InChIKeyInChI1.03QGYGTMZEJNOHNU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc28
SMILESCACTVS3.385CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc28
SMILES_CANONICALOpenEye OEToolkits2.0.6CN(c1ccc(cc1)Cl)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c5ccc(cc5)C[n+]6ccc(c7c6cccc7)N(C)c8ccc(cc8)Cl
SMILESOpenEye OEToolkits2.0.6CN(c1ccc(cc1)Cl)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c5ccc(cc5)C[n+]6ccc(c7c6cccc7)N(C)c8ccc(cc8)Cl

223532

PDB entries from 2024-08-07

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