12-[[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-oxidanyl-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]phenyl]amino]-12-oxidanylidene-dodecanoic acid

Systemtic Name: 12-[[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-oxidanyl-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]phenyl]amino]-12-oxidanylidene-dodecanoic acid Openeye Name: 12-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]anilino]-12-oxo-dodecanoic acid CAS Name: 12-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]anilino]-12-oxododecanoic acid IUPAC Name: 12-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]anilino]-12-oxododecanoic acid Traditional Name: 12-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-diketo-4,5-dihydro-2H-1$l^{6}-benzothiepin-5-yl]anilino]-12-keto-lauric acid Formula: C36H54N2O6S MolecularWeight: 642.88876

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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)NC(=O)CCCCCCCCCCC(=O)O)CC

Isomeric SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)CCCCCCCCCCC(=O)O)CC

InChI

InChI=1S/C36H54N2O6S/c1-5-7-23-36(6-2)26-45(43,44)31-22-21-29(38(3)4)25-30(31)34(35(36)42)27-17-16-18-28(24-27)37-32(39)19-14-12-10-8-9-11-13-15-20-33(40)41/h16-18,21-22,24-25,34-35,42H,5-15,19-20,23,26H2,1-4H3,(H,37,39)(H,40,41)