3-[9-[methyl(3-oxidanylidenebutyl)amino]benzo[a]phenoxazin-5-ylidene]azaniumylpropane-1-sulfonate

Systemtic Name: 3-[9-[methyl(3-oxidanylidenebutyl)amino]benzo[a]phenoxazin-5-ylidene]azaniumylpropane-1-sulfonate Openeye Name: 3-[9-[methyl(3-oxobutyl)amino]benzo[a]phenoxazin-5-ylidene]ammoniopropane-1-sulfonate CAS Name: 3-[[9-[methyl(3-oxobutyl)amino]-5-benzo[a]phenoxazinylidene]ammonio]-1-propanesulfonate IUPAC Name: 3-[9-[methyl(3-oxobutyl)amino]benzo[a]phenoxazin-5-ylidene]azaniumylpropane-1-sulfonate Traditional Name: 3-[9-[3-ketobutyl(methyl)amino]benzo[a]phenoxazin-5-ylidene]ammoniopropane-1-sulfonate Formula: C24H25N3O5S MolecularWeight: 467.5374

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCN(C)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=[NH+]CCCS(=O)(=O)[O-])C=C3O2

Isomeric SMILES

CC(=O)CCN(C)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=[NH+]CCCS(=O)(=O)[O-])C=C3O2

InChI

InChI=1S/C24H25N3O5S/c1-16(28)10-12-27(2)17-8-9-20-22(14-17)32-23-15-21(25-11-5-13-33(29,30)31)18-6-3-4-7-19(18)24(23)26-20/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,29,30,31)