1-[4-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]-3-[3-[7-(dimethylamino)-1,1-bis(oxidanylidene)-3,3-dipentyl-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]thiourea

Systemtic Name: 1-[4-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]-3-[3-[7-(dimethylamino)-1,1-bis(oxidanylidene)-3,3-dipentyl-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]thiourea Openeye Name: 1-[3-[7-(dimethylamino)-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]-3-[4-(quinuclidin-1-ium-1-ylmethyl)phenyl]thiourea CAS Name: 1-[4-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]-3-[3-[7-(dimethylamino)-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]thiourea IUPAC Name: 1-[4-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]-3-[3-[7-(dimethylamino)-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]thiourea Traditional Name: 1-[3-[3,3-diamyl-7-(dimethylamino)-1,1-diketo-4,5-dihydro-2H-1$l^{6},4-benzothiazepin-5-yl]phenyl]-3-[4-(quinuclidin-1-ium-1-ylmethyl)phenyl]thiourea Formula: C42H60N5O2S2+ MolecularWeight: 731.0881

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(N1)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)C[N+]56CCC(CC5)CC6)CCCCC

Isomeric SMILES

CCCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(N1)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)C[N+]56CCC(CC5)CC6)CCCCC

InChI

InChI=1S/C42H59N5O2S2/c1-5-7-9-23-42(24-10-8-6-2)31-51(48,49)39-19-18-37(46(3)4)29-38(39)40(45-42)34-12-11-13-36(28-34)44-41(50)43-35-16-14-33(15-17-35)30-47-25-20-32(21-26-47)22-27-47/h11-19,28-29,32,40,45H,5-10,20-27,30-31H2,1-4H3,(H-,43,44,50)/p+1