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DIT

Summary
Name:DITERCALINIUM
Formula:C46 H50 N6 O2
Formal charge:2
Formula weight:718.928 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,2'-(4,4'-bipiperidine-1,1'-diyldiethane-2,1-diyl)bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits1.5.010-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN%10CCC(C9CCN(CC[n+]8cc7c6c5cc(OC)ccc5nc6ccc7cc8)CC9)CC%10)C
SMILES_CANONICALCACTVS3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1
SMILESCACTVS3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
SMILESOpenEye OEToolkits1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
InChIInChI1.03InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2
InChIKeyInChI1.03NHUWXMNVGMRODJ-UHFFFAOYSA-P

222415

数据于2024-07-10公开中

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