disodium 1-azanyl-4-[[4-(2-chloranylethanoylamino)-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: disodium 1-azanyl-4-[[4-(2-chloranylethanoylamino)-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[4-[(2-chloro-1-oxoethyl)amino]-3-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C22H14ClN3Na2O9S2 MolecularWeight: 609.9238

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)CCl)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)CCl)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]

InChI

InChI=1S/C22H16ClN3O9S2.2Na/c23-9-17(27)26-13-6-5-10(7-15(13)36(30,31)32)25-14-8-16(37(33,34)35)20(24)19-18(14)21(28)11-3-1-2-4-12(11)22(19)29;;/h1-8,25H,9,24H2,(H,26,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2