4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-3-[(E)-2-(4-methylphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate

Systemtic Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-3-[(E)-2-(4-methylphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate Openeye Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-3-[(E)-2-(p-tolyl)vinyl]acridin-10-ium-10-yl]butane-1-sulfonate CAS Name: 4-[9-[(4-carboxy-2,6-dimethylphenoxy)-oxomethyl]-3-[(E)-2-(4-methylphenyl)ethenyl]-10-acridin-10-iumyl]-1-butanesulfonate IUPAC Name: 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-3-[(E)-2-(4-methylphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate Traditional Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-3-[(E)-2-(p-tolyl)vinyl]acridin-10-ium-10-yl]butane-1-sulfonate Formula: C36H33NO7S MolecularWeight: 623.71472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C=CC2=CC3=[N+](C4=CC=CC=C4C(=C3C=C2)C(=O)OC5=C(C=C(C=C5C)C(=O)O)C)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)/C=C/C2=CC3=[N+](C4=CC=CC=C4C(=C3C=C2)C(=O)OC5=C(C=C(C=C5C)C(=O)O)C)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C36H33NO7S/c1-23-10-12-26(13-11-23)14-15-27-16-17-30-32(22-27)37(18-6-7-19-45(41,42)43)31-9-5-4-8-29(31)33(30)36(40)44-34-24(2)20-28(35(38)39)21-25(34)3/h4-5,8-17,20-22H,6-7,18-19H2,1-3H3,(H-,38,39,41,42,43)/b15-14+