4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-oxidanyl-acridin-10-ium-10-yl]butane-1-sulfonate

Systemtic Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-oxidanyl-acridin-10-ium-10-yl]butane-1-sulfonate Openeye Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-hydroxy-acridin-10-ium-10-yl]butane-1-sulfonate CAS Name: 4-[9-[(4-carboxy-2,6-dimethylphenoxy)-oxomethyl]-2-hydroxy-10-acridin-10-iumyl]-1-butanesulfonate IUPAC Name: 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate Traditional Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-hydroxy-acridin-10-ium-10-yl]butane-1-sulfonate Formula: C27H25NO8S MolecularWeight: 523.5543

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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-])O)C)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)CCCCS(=O)(=O)[O-])O)C)C(=O)O

InChI

InChI=1S/C27H25NO8S/c1-16-13-18(26(30)31)14-17(2)25(16)36-27(32)24-20-7-3-4-8-22(20)28(11-5-6-12-37(33,34)35)23-10-9-19(29)15-21(23)24/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H2-,29,30,31,32,33,34,35)