3-(1,3-benzothiazol-2-yl)-4-oxidanyl-8-(piperidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-7-one

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-4-oxidanyl-8-(piperidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 3-(1,3-benzothiazol-2-yl)-4-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 3-(1,3-benzothiazol-2-yl)-4-hydroxy-8-(1-piperidin-1-iumylmethyl)-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 3-(1,3-benzothiazol-2-yl)-4-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-7-one Formula: C22H25N2O3S+ MolecularWeight: 397.5105

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2C3C(=C(C(=CO3)C4=NC5=CC=CC=C5S4)O)CCC2=O

Isomeric SMILES

C1CC[NH+](CC1)CC2C3C(=C(C(=CO3)C4=NC5=CC=CC=C5S4)O)CCC2=O

InChI

InChI=1S/C22H24N2O3S/c25-18-9-8-14-20(26)16(22-23-17-6-2-3-7-19(17)28-22)13-27-21(14)15(18)12-24-10-4-1-5-11-24/h2-3,6-7,13,15,21,26H,1,4-5,8-12H2/p+1