3-[[7-[2-carboxyethyl(methyl)azaniumylidene]phenoxazin-3-yl]-ethyl-amino]propane-1-sulfonate

Systemtic Name: 3-[[7-[2-carboxyethyl(methyl)azaniumylidene]phenoxazin-3-yl]-ethyl-amino]propane-1-sulfonate Openeye Name: 3-[[7-[2-carboxyethyl(methyl)iminio]phenoxazin-3-yl]-ethyl-amino]propane-1-sulfonate CAS Name: 3-[[7-[2-carboxyethyl(methyl)iminio]-3-phenoxazinyl]-ethylamino]-1-propanesulfonate IUPAC Name: 3-[[7-[2-carboxyethyl(methyl)azaniumylidene]phenoxazin-3-yl]-ethylamino]propane-1-sulfonate Traditional Name: 3-[[7-[2-carboxyethyl(methyl)iminio]phenoxazin-3-yl]-ethyl-amino]propane-1-sulfonate Formula: C21H25N3O6S MolecularWeight: 447.5047

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCS(=O)(=O)[O-])C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)CCC(=O)O)C=C3O2

Isomeric SMILES

CCN(CCCS(=O)(=O)[O-])C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)CCC(=O)O)C=C3O2

InChI

InChI=1S/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)