3-[9-carboxy-1-(3-chloranylsulfonyl-2,6-dimethyl-phenyl)acridin-10-ium-10-yl]propane-1-sulfonate

Systemtic Name: 3-[9-carboxy-1-(3-chloranylsulfonyl-2,6-dimethyl-phenyl)acridin-10-ium-10-yl]propane-1-sulfonate Openeye Name: 3-[9-carboxy-1-(3-chlorosulfonyl-2,6-dimethyl-phenyl)acridin-10-ium-10-yl]propane-1-sulfonate CAS Name: 3-[9-carboxy-1-(3-chlorosulfonyl-2,6-dimethylphenyl)-10-acridin-10-iumyl]-1-propanesulfonate IUPAC Name: 3-[9-carboxy-1-(3-chlorosulfonyl-2,6-dimethylphenyl)acridin-10-ium-10-yl]propane-1-sulfonate Traditional Name: 3-[9-carboxy-1-(3-chlorosulfonyl-2,6-dimethyl-phenyl)acridin-10-ium-10-yl]propane-1-sulfonate Formula: C25H22ClNO7S2 MolecularWeight: 548.02768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)S(=O)(=O)Cl)C)C2=CC=CC3=[N+](C4=CC=CC=C4C(=C32)C(=O)O)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C(=C(C=C1)S(=O)(=O)Cl)C)C2=CC=CC3=[N+](C4=CC=CC=C4C(=C32)C(=O)O)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C25H22ClNO7S2/c1-15-11-12-21(36(26,33)34)16(2)22(15)18-8-5-10-20-23(18)24(25(28)29)17-7-3-4-9-19(17)27(20)13-6-14-35(30,31)32/h3-5,7-12H,6,13-14H2,1-2H3,(H-,28,29,30,31,32)