4-methylbenzenesulfonate; 2,17,18,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

Systemtic Name: 4-methylbenzenesulfonate; 2,17,18,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin Openeye Name: 4-methylbenzenesulfonate; 2,17,18,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin CAS Name: 4-methylbenzenesulfonate; 2,17,18,20-tetrakis(1-methyl-4-pyridin-1-iumyl)-21,22-dihydroporphyrin IUPAC Name: 4-methylbenzenesulfonate; 2,17,18,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin Traditional Name: 2,17,18,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphine tetratosylate Formula: C72H66N8O12S4 MolecularWeight: 1363.60084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C

InChI

InChI=1S/C44H36N8.4C7H8O3S/c1-49-17-9-29(10-18-49)38-27-37-26-35-6-5-33(45-35)25-34-7-8-36(46-34)28-39-40(30-11-19-50(2)20-12-30)41(31-13-21-51(3)22-14-31)44(48-39)42(43(38)47-37)32-15-23-52(4)24-16-32;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+2;;;;/p-2