8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-7-oxidanyl-chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-7-oxidanyl-chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methylchromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-chromone Formula: C26H29N2O3S+ MolecularWeight: 449.58506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)O

InChI

InChI=1S/C26H28N2O3S/c1-3-17-14-18-24(30)22(26-27-20-10-6-7-11-21(20)32-26)16(2)31-25(18)19(23(17)29)15-28-12-8-4-5-9-13-28/h6-7,10-11,14,29H,3-5,8-9,12-13,15H2,1-2H3/p+1