4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C25H25N2O3S+ MolecularWeight: 433.5426

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

COC1=CC=CC=C1C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C25H24N2O3S/c1-28-21-9-5-3-7-19(21)17-13-18-15-27(11-12-30-25(18)22(14-17)29-2)16-24-26-20-8-4-6-10-23(20)31-24/h3-10,13-14H,11-12,15-16H2,1-2H3/p+1