3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-10,10-bis(oxidanylidene)thioxanthen-9-one

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-10,10-bis(oxidanylidene)thioxanthen-9-one Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-10,10-dioxo-thioxanthen-9-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-10,10-dioxo-9-thioxanthenone IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-10,10-dioxothioxanthen-9-one Traditional Name: 10,10-diketo-3-(4-piperonylpiperazin-4-ium-1-carbonyl)thioxanthen-9-one Formula: C26H23N2O6S+ MolecularWeight: 491.53562

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6S5(=O)=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6S5(=O)=O

InChI

InChI=1S/C26H22N2O6S/c29-25-19-3-1-2-4-23(19)35(31,32)24-14-18(6-7-20(24)25)26(30)28-11-9-27(10-12-28)15-17-5-8-21-22(13-17)34-16-33-21/h1-8,13-14H,9-12,15-16H2/p+1