2-[6-[bis[4-(methylamino)-4-oxidanylidene-butyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[6-[bis[4-(methylamino)-4-oxidanylidene-butyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid Openeye Name: 2-[6-[bis[4-(methylamino)-4-oxo-butyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid CAS Name: 2-[6-[bis[4-(methylamino)-4-oxobutyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid IUPAC Name: 2-[6-[bis[4-(methylamino)-4-oxobutyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid Traditional Name: 2-[6-[bis[4-keto-4-(methylamino)butyl]amino]-3-methyl-3H-xanthen-9-yl]benzoic acid Formula: C31H35N3O5 MolecularWeight: 529.6267

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=CC2=C(C3=C(C=C(C=C3)N(CCCC(=O)NC)CCCC(=O)NC)OC2=C1)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CC1C=CC2=C(C3=C(C=C(C=C3)N(CCCC(=O)NC)CCCC(=O)NC)OC2=C1)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C31H35N3O5/c1-20-12-14-24-26(18-20)39-27-19-21(34(16-6-10-28(35)32-2)17-7-11-29(36)33-3)13-15-25(27)30(24)22-8-4-5-9-23(22)31(37)38/h4-5,8-9,12-15,18-20H,6-7,10-11,16-17H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)