N-tert-butyl-2-[4-(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-(3-methyl-4-oxo-phthalazine-1-carbonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3-methyl-4-oxo-1-phthalazinyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-(3-methyl-4-oxophthalazine-1-carbonyl)-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(4-keto-3-methyl-phthalazine-1-carbonyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C21H30N5O3+ MolecularWeight: 400.4946

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C

InChI

InChI=1S/C21H29N5O3/c1-21(2,3)22-17(27)14-25-10-7-11-26(13-12-25)20(29)18-15-8-5-6-9-16(15)19(28)24(4)23-18/h5-6,8-9H,7,10-14H2,1-4H3,(H,22,27)/p+1