2-(azocan-1-ium-1-ylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-2-(azocan-1-ium-1-ylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3-thione CAS Name: 2-(1-azocan-1-iumylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazole-3-thione IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-2-(azocan-1-ium-1-ylmethyl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3-thione Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN(C1=S)C[NH+]2CCCCCCC2)C3COC4=CC=CC=C4O3

Isomeric SMILES

C=CCN1C(=NN(C1=S)C[NH+]2CCCCCCC2)[C@H]3COC4=CC=CC=C4O3

InChI

InChI=1S/C21H28N4O2S/c1-2-12-24-20(19-15-26-17-10-6-7-11-18(17)27-19)22-25(21(24)28)16-23-13-8-4-3-5-9-14-23/h2,6-7,10-11,19H,1,3-5,8-9,12-16H2/p+1/t19-/m1/s1