2-azanyl-N1,N4-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: 2-azanyl-N1,N4-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: 2-amino-N1,N4-bis(1-ethylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: 2-amino-N1,N4-bis(1-ethyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-amino-1-N,4-N-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: 2-amino-N,N'-bis(1-ethylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C44H43N5O8S2 MolecularWeight: 833.97092

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C30H27N5O2.2C7H8O3S/c1-3-34-15-5-7-20-17-23(10-13-27(20)34)32-29(36)22-9-12-25(26(31)19-22)30(37)33-24-11-14-28-21(18-24)8-6-16-35(28)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,3-4H2,1-2H3,(H2-2,31,32,33,36,37);2*2-5H,1H3,(H,8,9,10)