1-azanyl-4-[[4-[[3-(2-chloroethylsulfonyl)phenyl]carbonyl-methyl-amino]-2-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Systemtic Name: 1-azanyl-4-[[4-[[3-(2-chloroethylsulfonyl)phenyl]carbonyl-methyl-amino]-2-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid Openeye Name: 1-amino-4-[4-[[3-(2-chloroethylsulfonyl)benzoyl]-methyl-amino]-2-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid CAS Name: 1-amino-4-[4-[[[3-(2-chloroethylsulfonyl)phenyl]-oxomethyl]-methylamino]-2-sulfoanilino]-9,10-dioxo-2-anthracenesulfonic acid IUPAC Name: 1-amino-4-[4-[[3-(2-chloroethylsulfonyl)benzoyl]-methylamino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid Traditional Name: 1-amino-4-[4-[[3-(2-chloroethylsulfonyl)benzoyl]-methyl-amino]-2-sulfo-anilino]-9,10-diketo-anthracene-2-sulfonic acid Formula: C30H24ClN3O11S3 MolecularWeight: 734.17306

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC(=CC=C5)S(=O)(=O)CCCl

Isomeric SMILES

CN(C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC(=CC=C5)S(=O)(=O)CCCl

InChI

InChI=1S/C30H24ClN3O11S3/c1-34(30(37)16-5-4-6-18(13-16)46(38,39)12-11-31)17-9-10-21(23(14-17)47(40,41)42)33-22-15-24(48(43,44)45)27(32)26-25(22)28(35)19-7-2-3-8-20(19)29(26)36/h2-10,13-15,33H,11-12,32H2,1H3,(H,40,41,42)(H,43,44,45)