sodium 2-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]-4-(2-sulfooxyethylsulfonyl)benzoate

Systemtic Name: sodium 2-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]-4-(2-sulfooxyethylsulfonyl)benzoate Openeye Name: sodium 2-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]-4-(2-sulfooxyethylsulfonyl)benzoate CAS Name: sodium 2-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-4-(2-sulfooxyethylsulfonyl)benzoate IUPAC Name: sodium 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoate Traditional Name: sodium 2-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]-4-(2-sulfoxyethylsulfonyl)benzoate Formula: C23H17N2NaO13S3 MolecularWeight: 648.57145

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H18N2O13S3.Na/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37;/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37);/q;+1/p-1