(4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate

Systemtic Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate Openeye Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate CAS Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate IUPAC Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate Traditional Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-diketo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-olate Formula: C36H55N3O4S MolecularWeight: 625.9046

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1[O-])C3=CC(=CC=C3)OCCCC[N+]45CCN(CC4)CC5)CCCC

Isomeric SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1[O-])C3=CC(=CC=C3)OCCCC[N+]45CCN(CC4)CC5)CCCC

InChI

InChI=1S/C36H55N3O4S/c1-5-7-16-36(17-8-6-2)28-44(41,42)33-15-14-30(37(3)4)27-32(33)34(35(36)40)29-12-11-13-31(26-29)43-25-10-9-21-39-22-18-38(19-23-39)20-24-39/h11-15,26-27,34-35H,5-10,16-25,28H2,1-4H3/t34-,35-/m1/s1