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

Systemtic Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-thiophenylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-thenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C23H26NO4S+ MolecularWeight: 412.52184

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=CSC=C4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=CSC=C4)OC

InChI

InChI=1S/C23H25NO4S/c1-25-20-5-4-17(11-21(20)26-2)18-10-19-14-24(13-16-6-9-29-15-16)7-8-28-23(19)22(12-18)27-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3/p+1