[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(3-methoxy-4-phenylmethoxy-phenyl)methanethione

Systemtic Name: [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(3-methoxy-4-phenylmethoxy-phenyl)methanethione Openeye Name: (4-benzyloxy-3-methoxy-phenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanethione CAS Name: [4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-(3-methoxy-4-phenylmethoxyphenyl)methanethione IUPAC Name: [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanethione Traditional Name: (4-benzoxy-3-methoxy-phenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanethione Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CCO)OCC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CCO)OCC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O3S/c1-25-20-15-18(21(27)23-11-9-22(10-12-23)13-14-24)7-8-19(20)26-16-17-5-3-2-4-6-17/h2-8,15,24H,9-14,16H2,1H3/p+1