4-azanyl-3-[[4-[4-[[1-[4-[2-[methyl-(2-methyl-2-sulfanyl-propyl)amino]ethyl]-2-oxidanylidene-6-(2-sulfanylpropan-2-yl)piperazin-1-yl]-4-sulfo-naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

Systemtic Name: 4-azanyl-3-[[4-[4-[[1-[4-[2-[methyl-(2-methyl-2-sulfanyl-propyl)amino]ethyl]-2-oxidanylidene-6-(2-sulfanylpropan-2-yl)piperazin-1-yl]-4-sulfo-naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid Openeye Name: 4-amino-3-[4-[4-[[1-[4-[2-[methyl-(2-methyl-2-sulfanyl-propyl)amino]ethyl]-2-(1-methyl-1-sulfanyl-ethyl)-6-oxo-piperazin-1-yl]-4-sulfo-2-naphthyl]azo]phenyl]phenyl]azo-naphthalene-1-sulfonic acid CAS Name: 4-amino-3-[4-[4-[[1-[4-[2-[(2-mercapto-2-methylpropyl)-methylamino]ethyl]-2-(2-mercaptopropan-2-yl)-6-oxo-1-piperazinyl]-4-sulfo-2-naphthalenyl]azo]phenyl]phenyl]azo-1-naphthalenesulfonic acid IUPAC Name: 4-amino-3-[[4-[4-[[1-[4-[2-[methyl-(2-methyl-2-sulfanylpropyl)amino]ethyl]-2-oxo-6-(2-sulfanylpropan-2-yl)piperazin-1-yl]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid Traditional Name: 4-amino-3-[4-[4-[[1-[2-keto-6-(1-mercapto-1-methyl-ethyl)-4-[2-[(2-mercapto-2-methyl-propyl)-methyl-amino]ethyl]piperazino]-4-sulfo-2-naphthyl]azo]phenyl]phenyl]azo-naphthalene-1-sulfonic acid Formula: C46H50N8O7S4 MolecularWeight: 955.1986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CN(C)CCN1CC(N(C(=O)C1)C2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C7=CC=CC=C7C(=C6)S(=O)(=O)O)N)C(C)(C)S)S

Isomeric SMILES

CC(C)(CN(C)CCN1CC(N(C(=O)C1)C2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C7=CC=CC=C7C(=C6)S(=O)(=O)O)N)C(C)(C)S)S

InChI

InChI=1S/C46H50N8O7S4/c1-45(2,62)28-52(5)22-23-53-26-41(46(3,4)63)54(42(55)27-53)44-36-13-9-7-11-34(36)40(65(59,60)61)25-38(44)51-49-32-20-16-30(17-21-32)29-14-18-31(19-15-29)48-50-37-24-39(64(56,57)58)33-10-6-8-12-35(33)43(37)47/h6-21,24-25,41,62-63H,22-23,26-28,47H2,1-5H3,(H,56,57,58)(H,59,60,61)