disodium 1-azanyl-4-[[3-[2,3-bis(bromanyl)propanoylamino]-2,4,6-trimethyl-5-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: disodium 1-azanyl-4-[[3-[2,3-bis(bromanyl)propanoylamino]-2,4,6-trimethyl-5-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[3-(2,3-dibromopropanoylamino)-2,4,6-trimethyl-5-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[3-[(2,3-dibromo-1-oxopropyl)amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[3-(2,3-dibromopropanoylamino)-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[3-(2,3-dibromopropanoylamino)-2,4,6-trimethyl-5-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C26H21Br2N3Na2O9S2 MolecularWeight: 789.37718

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1NC(=O)C(CBr)Br)C)S(=O)(=O)[O-])C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=C(C(=C1NC(=O)C(CBr)Br)C)S(=O)(=O)[O-])C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C26H23Br2N3O9S2.2Na/c1-10-21(11(2)25(42(38,39)40)12(3)22(10)31-26(34)15(28)9-27)30-16-8-17(41(35,36)37)20(29)19-18(16)23(32)13-6-4-5-7-14(13)24(19)33;;/h4-8,15,30H,9,29H2,1-3H3,(H,31,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2