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

Systemtic Name: (4R,5R)-5-[3-[[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-ol Openeye Name: (4R,5R)-5-[3-[[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-ol CAS Name: (4R,5R)-5-[3-[[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-ol IUPAC Name: (4R,5R)-5-[3-[[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-ol Traditional Name: (4R,5R)-5-[3-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-ylmethyl)benzyl]oxyphenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-diketo-4,5-dihydro-2H-1$l^{6}-benzothiepin-4-ol Formula: C40H56N3O4S+ MolecularWeight: 674.95534

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC

Isomeric SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC(=CC=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC

InChI

InChI=1S/C40H56N3O4S/c1-5-7-18-40(19-8-6-2)30-48(45,46)37-17-16-34(41(3)4)27-36(37)38(39(40)44)33-10-9-11-35(26-33)47-29-32-14-12-31(13-15-32)28-43-23-20-42(21-24-43)22-25-43/h9-17,26-27,38-39,44H,5-8,18-25,28-30H2,1-4H3/q+1/t38-,39-/m1/s1