7-(4-ethoxyphenyl)-N-methyl-1-methylsulfonyl-1-[(oxan-4-ylamino)methyl]-N-phenyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide

Systemtic Name: 7-(4-ethoxyphenyl)-N-methyl-1-methylsulfonyl-1-[(oxan-4-ylamino)methyl]-N-phenyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide Openeye Name: 7-(4-ethoxyphenyl)-N-methyl-1-methylsulfonyl-N-phenyl-1-[(tetrahydropyran-4-ylamino)methyl]-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide CAS Name: 7-(4-ethoxyphenyl)-N-methyl-1-methylsulfonyl-1-[(4-oxanylamino)methyl]-N-phenyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide IUPAC Name: 7-(4-ethoxyphenyl)-N-methyl-1-methylsulfonyl-1-[(oxan-4-ylamino)methyl]-N-phenyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide Traditional Name: 1-mesyl-N-methyl-N-phenyl-7-p-phenetyl-1-[(tetrahydropyran-4-ylamino)methyl]-2,3-dihydro-1-benzazepin-1-ium-4-carboxamide Formula: C33H40N3O5S+ MolecularWeight: 590.7528

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=CC3=C(C=C2)[N+](CCC(=C3)C(=O)N(C)C4=CC=CC=C4)(CNC5CCOCC5)S(=O)(=O)C

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=CC3=C(C=C2)[N+](CCC(=C3)C(=O)N(C)C4=CC=CC=C4)(CNC5CCOCC5)S(=O)(=O)C

InChI

InChI=1S/C33H40N3O5S/c1-4-41-31-13-10-25(11-14-31)26-12-15-32-28(22-26)23-27(33(37)35(2)30-8-6-5-7-9-30)16-19-36(32,42(3,38)39)24-34-29-17-20-40-21-18-29/h5-15,22-23,29,34H,4,16-21,24H2,1-3H3/q+1