5-ethoxy-1,3-bis[[(3R)-3-oxidanylpiperidin-1-ium-1-yl]methyl]benzimidazole-2-thione

Systemtic Name: 5-ethoxy-1,3-bis[[(3R)-3-oxidanylpiperidin-1-ium-1-yl]methyl]benzimidazole-2-thione Openeye Name: 5-ethoxy-1,3-bis[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]benzimidazole-2-thione CAS Name: 5-ethoxy-1,3-bis[[(3R)-3-hydroxy-1-piperidin-1-iumyl]methyl]-2-benzimidazolethione IUPAC Name: 5-ethoxy-1,3-bis[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]benzimidazole-2-thione Traditional Name: 5-ethoxy-1,3-bis[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]benzimidazole-2-thione Formula: C21H34N4O3S+2 MolecularWeight: 422.58466

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N(C(=S)N2C[NH+]3CCCC(C3)O)C[NH+]4CCCC(C4)O

Isomeric SMILES

CCOC1=CC2=C(C=C1)N(C(=S)N2C[NH+]3CCC[C@H](C3)O)C[NH+]4CCC[C@H](C4)O

InChI

InChI=1S/C21H32N4O3S/c1-2-28-18-7-8-19-20(11-18)25(15-23-10-4-6-17(27)13-23)21(29)24(19)14-22-9-3-5-16(26)12-22/h7-8,11,16-17,26-27H,2-6,9-10,12-15H2,1H3/p+2/t16-,17-/m1/s1