3-[(2-chloranylethanoylamino)methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonic acid

Systemtic Name: 3-[(2-chloranylethanoylamino)methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonic acid Openeye Name: 3-[[(2-chloroacetyl)amino]methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-dioxo-1-anthryl]amino]cyclohexyl]methyl]benzenesulfonic acid CAS Name: 3-[[(2-chloro-1-oxoethyl)amino]methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-dioxo-1-anthracenyl]amino]cyclohexyl]methyl]benzenesulfonic acid IUPAC Name: 3-[[(2-chloroacetyl)amino]methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonic acid Traditional Name: 3-[[(2-chloroacetyl)amino]methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-diketo-1-anthryl]amino]cyclohexyl]methyl]besylic acid Formula: C36H40ClN3O6S MolecularWeight: 678.2373

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC2=C3C(=C(C=C2)NC4CCCCC4CC5=C(C=CC=C5S(=O)(=O)O)CNC(=O)CCl)C(=O)C6=CC=CC=C6C3=O

Isomeric SMILES

C1CCC(CC1)NC2=C3C(=C(C=C2)NC4CCCCC4CC5=C(C=CC=C5S(=O)(=O)O)CNC(=O)CCl)C(=O)C6=CC=CC=C6C3=O

InChI

InChI=1S/C36H40ClN3O6S/c37-20-32(41)38-21-23-10-8-16-31(47(44,45)46)27(23)19-22-9-4-7-15-28(22)40-30-18-17-29(39-24-11-2-1-3-12-24)33-34(30)36(43)26-14-6-5-13-25(26)35(33)42/h5-6,8,10,13-14,16-18,22,24,28,39-40H,1-4,7,9,11-12,15,19-21H2,(H,38,41)(H,44,45,46)