2-methyl-3-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-yl]carbonyl-amino]propanoic acid

Systemtic Name: 2-methyl-3-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-yl]carbonyl-amino]propanoic acid Openeye Name: 2-methyl-3-[p-tolylsulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]propanoic acid CAS Name: 2-methyl-3-[(4-methylphenyl)sulfonyl-[oxo-[10-(3-sulfopropyl)-9-acridin-10-iumyl]methyl]amino]propanoic acid IUPAC Name: 2-methyl-3-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]propanoic acid Traditional Name: 2-methyl-3-[[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]-tosyl-amino]propionic acid Formula: C28H29N2O8S2+ MolecularWeight: 585.66846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C(=O)O)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C(=O)O)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)CCCS(=O)(=O)O

InChI

InChI=1S/C28H28N2O8S2/c1-19-12-14-21(15-13-19)40(37,38)30(18-20(2)28(32)33)27(31)26-22-8-3-5-10-24(22)29(16-7-17-39(34,35)36)25-11-6-4-9-23(25)26/h3-6,8-15,20H,7,16-18H2,1-2H3,(H-,32,33,34,35,36)/p+1