2-[3-(2-azaniumylideneethyl)-9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)xanthen-3-yl]ethylideneazanium

Systemtic Name: 2-[3-(2-azaniumylideneethyl)-9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)xanthen-3-yl]ethylideneazanium Openeye Name: 2-[3-(2-azaniumylideneethyl)-9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)xanthen-3-yl]ethylideneammonium CAS Name: 2-[9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)-3-(2-iminioethyl)-3-xanthenyl]ethylideneammonium IUPAC Name: 2-[3-(2-azaniumylideneethyl)-9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)xanthen-3-yl]ethylideneazanium Traditional Name: 2-[9-(4-carboxy-2H-benzotriazol-5-yl)-6-(diethylamino)-3-(2-iminioethyl)xanthen-3-yl]ethylideneammonium Formula: C28H30N6O3+2 MolecularWeight: 498.5762

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)(CC=[NH2+])CC=[NH2+])C4=C(C5=NNN=C5C=C4)C(=O)O

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)(CC=[NH2+])CC=[NH2+])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)/p+2