5-[3,3-bis(2-azanylideneethyl)-6-(diethylamino)xanthen-9-yl]-2H-benzotriazole-4-carboxylic acid

Systemtic Name: 5-[3,3-bis(2-azanylideneethyl)-6-(diethylamino)xanthen-9-yl]-2H-benzotriazole-4-carboxylic acid Openeye Name: 5-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-2H-benzotriazole-4-carboxylic acid CAS Name: 5-[6-(diethylamino)-3,3-bis(2-iminoethyl)-9-xanthenyl]-2H-benzotriazole-4-carboxylic acid IUPAC Name: 5-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-2H-benzotriazole-4-carboxylic acid Traditional Name: 5-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-2H-benzotriazole-4-carboxylic acid Formula: C28H28N6O3 MolecularWeight: 496.56032

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)(CC=N)CC=N)C4=C(C5=NNN=C5C=C4)C(=O)O

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)(CC=N)CC=N)C4=C(C5=NNN=C5C=C4)C(=O)O

InChI

InChI=1S/C28H28N6O3/c1-3-34(4-2)17-5-6-18-22(15-17)37-23-16-28(11-13-29,12-14-30)10-9-19(23)24(18)20-7-8-21-26(32-33-31-21)25(20)27(35)36/h5-10,13-16,29-30H,3-4,11-12H2,1-2H3,(H,35,36)(H,31,32,33)