4-[2-dimethoxyphosphoryloxy-9-(2,6-dimethyl-4-phenylmethoxycarbonyl-phenoxy)carbonyl-acridin-10-ium-10-yl]butane-1-sulfonic acid

Systemtic Name: 4-[2-dimethoxyphosphoryloxy-9-(2,6-dimethyl-4-phenylmethoxycarbonyl-phenoxy)carbonyl-acridin-10-ium-10-yl]butane-1-sulfonic acid Openeye Name: 4-[9-(4-benzyloxycarbonyl-2,6-dimethyl-phenoxy)carbonyl-2-dimethoxyphosphoryloxy-acridin-10-ium-10-yl]butane-1-sulfonic acid CAS Name: 4-[2-dimethoxyphosphoryloxy-9-[(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)-oxomethyl]-10-acridin-10-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[2-dimethoxyphosphoryloxy-9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonylacridin-10-ium-10-yl]butane-1-sulfonic acid Traditional Name: 4-[9-(4-carbobenzoxy-2,6-dimethyl-phenoxy)carbonyl-2-dimethoxyphosphoryloxy-acridin-10-ium-10-yl]butane-1-sulfonic acid Formula: C36H37NO11PS+ MolecularWeight: 722.717841

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)CCCCS(=O)(=O)O)OP(=O)(OC)OC)C)C(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)CCCCS(=O)(=O)O)OP(=O)(OC)OC)C)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C36H36NO11PS/c1-24-20-27(35(38)46-23-26-12-6-5-7-13-26)21-25(2)34(24)47-36(39)33-29-14-8-9-15-31(29)37(18-10-11-19-50(41,42)43)32-17-16-28(22-30(32)33)48-49(40,44-3)45-4/h5-9,12-17,20-22H,10-11,18-19,23H2,1-4H3/p+1