2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylpiperidin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylpiperidin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-1-piperidyl]sulfonyl]benzonitrile CAS Name: 2-[[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-1-piperidinyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-(4-piperonylpiperazin-4-ium-1-carbonyl)piperidino]sulfonylbenzonitrile Formula: C25H29N4O5S+ MolecularWeight: 497.58656

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=CC=C5C#N

Isomeric SMILES

C1CN(CCC1C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=CC=C5C#N

InChI

InChI=1S/C25H28N4O5S/c26-16-21-3-1-2-4-24(21)35(31,32)29-9-7-20(8-10-29)25(30)28-13-11-27(12-14-28)17-19-5-6-22-23(15-19)34-18-33-22/h1-6,15,20H,7-14,17-18H2/p+1