2-azanyl-6-[3,3-bis(2-azanylideneethyl)-6-(diethylamino)xanthen-9-yl]-3-nitro-benzoic acid

Systemtic Name: 2-azanyl-6-[3,3-bis(2-azanylideneethyl)-6-(diethylamino)xanthen-9-yl]-3-nitro-benzoic acid Openeye Name: 2-amino-6-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-3-nitro-benzoic acid CAS Name: 2-amino-6-[6-(diethylamino)-3,3-bis(2-iminoethyl)-9-xanthenyl]-3-nitrobenzoic acid IUPAC Name: 2-amino-6-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-3-nitrobenzoic acid Traditional Name: 2-amino-6-[6-(diethylamino)-3,3-bis(2-iminoethyl)xanthen-9-yl]-3-nitro-benzoic acid Formula: C28H29N5O5 MolecularWeight: 515.56036

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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(C(=C(C=C4)[N+](=O)[O-])N)C(=O)O

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)(CC=N)CC=N)C4=C(C(=C(C=C4)[N+](=O)[O-])N)C(=O)O

InChI

InChI=1S/C28H29N5O5/c1-3-32(4-2)17-5-6-18-22(15-17)38-23-16-28(11-13-29,12-14-30)10-9-19(23)24(18)20-7-8-21(33(36)37)26(31)25(20)27(34)35/h5-10,13-16,29-30H,3-4,11-12,31H2,1-2H3,(H,34,35)