disodium 3-[2-(acridin-9-ylamino)-4-(hydroxymethyl)-6-(3-sulfonatopropylamino)phenyl]propane-1-sulfonate

Systemtic Name: disodium 3-[2-(acridin-9-ylamino)-4-(hydroxymethyl)-6-(3-sulfonatopropylamino)phenyl]propane-1-sulfonate Openeye Name: disodium 3-[2-(acridin-9-ylamino)-4-(hydroxymethyl)-6-(3-sulfonatopropylamino)phenyl]propane-1-sulfonate CAS Name: disodium 3-[2-(9-acridinylamino)-4-(hydroxymethyl)-6-(3-sulfonatopropylamino)phenyl]-1-propanesulfonate IUPAC Name: disodium 3-[2-(acridin-9-ylamino)-4-(hydroxymethyl)-6-(3-sulfonatopropylamino)phenyl]propane-1-sulfonate Traditional Name: disodium 3-[2-(acridin-9-ylamino)-4-methylol-6-(3-sulfonatopropylamino)phenyl]propane-1-sulfonate Formula: C26H27N3Na2O7S2 MolecularWeight: 603.61802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H29N3O7S2.2Na/c30-17-18-15-24(27-12-6-14-38(34,35)36)19(9-5-13-37(31,32)33)25(16-18)29-26-20-7-1-3-10-22(20)28-23-11-4-2-8-21(23)26;;/h1-4,7-8,10-11,15-16,27,30H,5-6,9,12-14,17H2,(H,28,29)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2