2-[3-[[8-methyl-2,5-bis(oxidanylidene)-4-(1,3,5-trisulfonaphthalen-2-yl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]carbamoyl]phenyl]naphthalene-1,3,5-trisulfonic acid

Systemtic Name: 2-[3-[[8-methyl-2,5-bis(oxidanylidene)-4-(1,3,5-trisulfonaphthalen-2-yl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]carbamoyl]phenyl]naphthalene-1,3,5-trisulfonic acid Openeye Name: 2-[3-[[8-methyl-2,5-dioxo-4-(1,3,5-trisulfo-2-naphthyl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]carbamoyl]phenyl]naphthalene-1,3,5-trisulfonic acid CAS Name: 2-[3-[[[8-methyl-2,5-dioxo-4-(1,3,5-trisulfo-2-naphthalenyl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]amino]-oxomethyl]phenyl]naphthalene-1,3,5-trisulfonic acid IUPAC Name: 2-[3-[[8-methyl-2,5-dioxo-4-(1,3,5-trisulfonaphthalen-2-yl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]carbamoyl]phenyl]naphthalene-1,3,5-trisulfonic acid Traditional Name: 2-[3-[[2,5-diketo-8-methyl-4-(1,3,5-trisulfo-2-naphthyl)-1,3-dihydro-1,3,4-benzotriazepin-9-yl]carbamoyl]phenyl]naphthalene-1,3,5-trisulfonic acid Formula: C36H26N4O21S6 MolecularWeight: 1042.99584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=O)N(NC(=O)N2)C3=C(C=C4C(=C3S(=O)(=O)O)C=CC=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC(=C5)C6=C(C=C7C(=C6S(=O)(=O)O)C=CC=C7S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=O)N(NC(=O)N2)C3=C(C=C4C(=C3S(=O)(=O)O)C=CC=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC(=C5)C6=C(C=C7C(=C6S(=O)(=O)O)C=CC=C7S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C36H26N4O21S6/c1-16-11-12-21-30(38-36(43)39-40(35(21)42)31-27(65(53,54)55)15-23-20(33(31)67(59,60)61)8-4-10-25(23)63(47,48)49)29(16)37-34(41)18-6-2-5-17(13-18)28-26(64(50,51)52)14-22-19(32(28)66(56,57)58)7-3-9-24(22)62(44,45)46/h2-15H,1H3,(H,37,41)(H2,38,39,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)