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AI3

Summary
Name:2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM
Synonyms:AI-III-52
Formula:C19 H16 N O4
Formal charge:1
Formula weight:322.335 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,3-dimethoxy-12H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinolin-6-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5
SMILES_CANONICALCACTVS3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
SMILESCACTVS3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5
SMILESOpenEye OEToolkits1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5
InChIInChI1.03InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1
InChIKeyInChI1.03LXDREMZQGAILJU-UHFFFAOYSA-O

222415

數據於2024-07-10公開中

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