4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H33N4O2S2+ MolecularWeight: 449.65302

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)C[NH+]4CCCSCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)C[NH+]4CCCSCC4)OC

InChI

InChI=1S/C22H32N4O2S2/c1-27-19-10-9-17(15-20(19)28-2)21-23-25(16-24-11-6-13-30-14-12-24)22(29)26(21)18-7-4-3-5-8-18/h9-10,15,18H,3-8,11-14,16H2,1-2H3/p+1