5-azanyl-2-[(10-methylacridin-10-ium-9-yl)methylamino]-5-oxidanylidene-pentanoic acid; methyl sulfate

Systemtic Name: 5-azanyl-2-[(10-methylacridin-10-ium-9-yl)methylamino]-5-oxidanylidene-pentanoic acid; methyl sulfate Openeye Name: 5-amino-2-[(10-methylacridin-10-ium-9-yl)methylamino]-5-oxo-pentanoic acid; methyl sulfate CAS Name: 5-amino-2-[(10-methyl-9-acridin-10-iumyl)methylamino]-5-oxopentanoic acid; methyl sulfate IUPAC Name: 5-amino-2-[(10-methylacridin-10-ium-9-yl)methylamino]-5-oxopentanoic acid; methyl sulfate Traditional Name: 5-amino-5-keto-2-[(10-methylacridin-10-ium-9-yl)methylamino]valeric acid; methyl sulfate Formula: C21H25N3O7S MolecularWeight: 463.5041

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)CNC(CCC(=O)N)C(=O)O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)CNC(CCC(=O)N)C(=O)O.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H21N3O3.CH4O4S/c1-23-17-8-4-2-6-13(17)15(14-7-3-5-9-18(14)23)12-22-16(20(25)26)10-11-19(21)24;1-5-6(2,3)4/h2-9,16,22H,10-12H2,1H3,(H2-,21,24,25,26);1H3,(H,2,3,4)