3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol

Systemtic Name: 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol Openeye Name: 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol CAS Name: 3-[[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-5-tert-butylbenzene-1,2-diol IUPAC Name: 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-tert-butylbenzene-1,2-diol Traditional Name: 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-tert-butyl-pyrocatechol Formula: C23H29N2O2S+ MolecularWeight: 397.55356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H28N2O2S/c1-23(2,3)17-12-16(21(27)19(26)13-17)14-25-10-8-15(9-11-25)22-24-18-6-4-5-7-20(18)28-22/h4-7,12-13,15,26-27H,8-11,14H2,1-3H3/p+1