3-[9-[(4-methylphenyl)sulfonyl-(3-sulfopropyl)carbamoyl]acridin-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[9-[(4-methylphenyl)sulfonyl-(3-sulfopropyl)carbamoyl]acridin-1-yl]propane-1-sulfonic acid Openeye Name: 3-[9-[p-tolylsulfonyl(3-sulfopropyl)carbamoyl]acridin-1-yl]propane-1-sulfonic acid CAS Name: 3-[9-[[(4-methylphenyl)sulfonyl-(3-sulfopropyl)amino]-oxomethyl]-1-acridinyl]-1-propanesulfonic acid IUPAC Name: 3-[9-[(4-methylphenyl)sulfonyl-(3-sulfopropyl)carbamoyl]acridin-1-yl]propane-1-sulfonic acid Traditional Name: 3-[9-[3-sulfopropyl(tosyl)carbamoyl]acridin-1-yl]propane-1-sulfonic acid Formula: C27H28N2O9S3 MolecularWeight: 620.71422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)C2=C3C(=NC4=CC=CC=C42)C=CC=C3CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)C2=C3C(=NC4=CC=CC=C42)C=CC=C3CCCS(=O)(=O)O

InChI

InChI=1S/C27H28N2O9S3/c1-19-12-14-21(15-13-19)41(37,38)29(16-6-18-40(34,35)36)27(30)26-22-9-2-3-10-23(22)28-24-11-4-7-20(25(24)26)8-5-17-39(31,32)33/h2-4,7,9-15H,5-6,8,16-18H2,1H3,(H,31,32,33)(H,34,35,36)