sodium 4-[[3-(acridin-9-ylamino)-5-[(1-oxidanyl-1-oxidanylidene-butan-2-yl)oxymethyl]phenyl]amino]butanoate

Systemtic Name: sodium 4-[[3-(acridin-9-ylamino)-5-[(1-oxidanyl-1-oxidanylidene-butan-2-yl)oxymethyl]phenyl]amino]butanoate Openeye Name: sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate CAS Name: sodium 4-[3-(9-acridinylamino)-5-[(1-hydroxy-1-oxobutan-2-yl)oxymethyl]anilino]butanoate IUPAC Name: sodium 4-[3-(acridin-9-ylamino)-5-[(1-hydroxy-1-oxobutan-2-yl)oxymethyl]anilino]butanoate Traditional Name: sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butyrate Formula: C28H28N3NaO5 MolecularWeight: 509.52879

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)OCC1=CC(=CC(=C1)NCCCC(=O)[O-])NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Na+]

Isomeric SMILES

CCC(C(=O)O)OCC1=CC(=CC(=C1)NCCCC(=O)[O-])NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Na+]

InChI

InChI=1S/C28H29N3O5.Na/c1-2-25(28(34)35)36-17-18-14-19(29-13-7-12-26(32)33)16-20(15-18)30-27-21-8-3-5-10-23(21)31-24-11-6-4-9-22(24)27;/h3-6,8-11,14-16,25,29H,2,7,12-13,17H2,1H3,(H,30,31)(H,32,33)(H,34,35);/q;+1/p-1