3-[[(1-bromanylisoquinolin-3-yl)amino]-(3-oxidanidyl-3-oxidanylidene-propanoyl)oxy-methoxy]-3-oxidanylidene-propanoate; butane

Systemtic Name: 3-[[(1-bromanylisoquinolin-3-yl)amino]-(3-oxidanidyl-3-oxidanylidene-propanoyl)oxy-methoxy]-3-oxidanylidene-propanoate; butane Openeye Name: 3-[[(1-bromo-3-isoquinolyl)amino]-(3-oxido-3-oxo-propanoyl)oxy-methoxy]-3-oxo-propanoate; butane CAS Name: 3-[[(1-bromo-3-isoquinolinyl)amino]-(3-oxido-1,3-dioxopropoxy)methoxy]-3-oxopropanoate; butane IUPAC Name: 3-[[(1-bromoisoquinolin-3-yl)amino]-(3-oxido-3-oxopropanoyl)oxymethoxy]-3-oxopropanoate; butane Traditional Name: 3-[[(1-bromo-3-isoquinolyl)amino]-(3-keto-3-oxido-propanoyl)oxy-methoxy]-3-keto-propionate; n-butane Formula: C20H21BrN2O8-2 MolecularWeight: 497.29334

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Descriptors Computed from Structure

Canonical SMILES:

CCCC.C1=CC=C2C(=C1)C=C(N=C2Br)NC(OC(=O)CC(=O)[O-])OC(=O)CC(=O)[O-]

Isomeric SMILES

CCCC.C1=CC=C2C(=C1)C=C(N=C2Br)NC(OC(=O)CC(=O)[O-])OC(=O)CC(=O)[O-]

InChI

InChI=1S/C16H13BrN2O8.C4H10/c17-15-9-4-2-1-3-8(9)5-10(18-15)19-16(26-13(24)6-11(20)21)27-14(25)7-12(22)23;1-3-4-2/h1-5,16H,6-7H2,(H,18,19)(H,20,21)(H,22,23);3-4H2,1-2H3/p-2