2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-dicarboxylic acid

Systemtic Name: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-dicarboxylic acid Openeye Name: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-dicarboxylic acid CAS Name: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-dicarboxylic acid IUPAC Name: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzene-1,3-dicarboxylic acid Traditional Name: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]isophthalic acid Formula: C27H28N2O5 MolecularWeight: 460.52162

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)NCC)C)C4=C(C=CC=C4C(=O)O)C(=O)O)C

Isomeric SMILES

CCNC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)NCC)C)C4=C(C=CC=C4C(=O)O)C(=O)O)C

InChI

InChI=1S/C27H28N2O5/c1-5-28-20-12-22-18(10-14(20)3)25(19-11-15(4)21(29-6-2)13-23(19)34-22)24-16(26(30)31)8-7-9-17(24)27(32)33/h7-13,25,28-29H,5-6H2,1-4H3,(H,30,31)(H,32,33)