2-[6-bis[4-(methylamino)-4-oxidanylidene-butyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate

Systemtic Name: 2-[6-bis[4-(methylamino)-4-oxidanylidene-butyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate Openeye Name: 2-[6-bis[4-(methylamino)-4-oxo-butyl]iminio-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate CAS Name: 2-[6-bis[4-(methylamino)-4-oxobutyl]iminio-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate IUPAC Name: 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate Traditional Name: 2-[6-bis[4-keto-4-(methylamino)butyl]iminio-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate Formula: C31H35N3O5 MolecularWeight: 529.6267

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(C3C=CC(=[N+](CCCC(=O)NC)CCCC(=O)NC)C=C3O2)C4=CC=CC=C4C(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)C(C3C=CC(=[N+](CCCC(=O)NC)CCCC(=O)NC)C=C3O2)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/h4-5,8-9,12-15,18-19,25,30H,6-7,10-11,16-17H2,1-3H3,(H2-,32,33,35,36,37,38)