2,7-bis[3-[1-(3-chlorophenyl)piperazin-1-ium-1-yl]propanoyl]xanthen-9-one

Systemtic Name: 2,7-bis[3-[1-(3-chlorophenyl)piperazin-1-ium-1-yl]propanoyl]xanthen-9-one Openeye Name: 2,7-bis[3-[1-(3-chlorophenyl)piperazin-1-ium-1-yl]propanoyl]xanthen-9-one CAS Name: 2,7-bis[3-[1-(3-chlorophenyl)-1-piperazin-1-iumyl]-1-oxopropyl]-9-xanthenone IUPAC Name: 2,7-bis[3-[1-(3-chlorophenyl)piperazin-1-ium-1-yl]propanoyl]xanthen-9-one Traditional Name: 2,7-bis[3-[1-(3-chlorophenyl)piperazin-1-ium-1-yl]propanoyl]xanthone Formula: C39H40Cl2N4O4+2 MolecularWeight: 699.6653

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1)(CCC(=O)C2=CC3=C(C=C2)OC4=C(C3=O)C=C(C=C4)C(=O)CC[N+]5(CCNCC5)C6=CC(=CC=C6)Cl)C7=CC(=CC=C7)Cl

Isomeric SMILES

C1C[N+](CCN1)(CCC(=O)C2=CC3=C(C=C2)OC4=C(C3=O)C=C(C=C4)C(=O)CC[N+]5(CCNCC5)C6=CC(=CC=C6)Cl)C7=CC(=CC=C7)Cl

InChI

InChI=1S/C39H40Cl2N4O4/c40-29-3-1-5-31(25-29)44(19-13-42-14-20-44)17-11-35(46)27-7-9-37-33(23-27)39(48)34-24-28(8-10-38(34)49-37)36(47)12-18-45(21-15-43-16-22-45)32-6-2-4-30(41)26-32/h1-10,23-26,42-43H,11-22H2/q+2