sodium 3-[[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]amino]propane-1-sulfonic acid

Systemtic Name: sodium 3-[[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]amino]propane-1-sulfonic acid Openeye Name: sodium 3-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propane-1-sulfonic acid CAS Name: sodium 3-[3-(9-acridinylamino)-5-(hydroxymethyl)anilino]-1-propanesulfonic acid IUPAC Name: sodium 3-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propane-1-sulfonic acid Traditional Name: sodium 3-[3-(acridin-9-ylamino)-5-methylol-anilino]propane-1-sulfonic acid Formula: C23H23N3NaO4S+ MolecularWeight: 460.50119

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC(=C4)CO)NCCCS(=O)(=O)O.[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC(=C4)CO)NCCCS(=O)(=O)O.[Na+]

InChI

InChI=1S/C23H23N3O4S.Na/c27-15-16-12-17(24-10-5-11-31(28,29)30)14-18(13-16)25-23-19-6-1-3-8-21(19)26-22-9-4-2-7-20(22)23;/h1-4,6-9,12-14,24,27H,5,10-11,15H2,(H,25,26)(H,28,29,30);/q;+1