2-(2-methoxyethyl)-6-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]pyridazin-3-one

Systemtic Name: 2-(2-methoxyethyl)-6-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]pyridazin-3-one Openeye Name: 2-(2-methoxyethyl)-6-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-carbonyl]pyridazin-3-one CAS Name: 2-(2-methoxyethyl)-6-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]-3-pyridazinone IUPAC Name: 2-(2-methoxyethyl)-6-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]pyridazin-3-one Traditional Name: 2-(2-methoxyethyl)-6-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-carbonyl]pyridazin-3-one Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C3=NN(C(=O)C=C3)CCOC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C3=NN(C(=O)C=C3)CCOC

InChI

InChI=1S/C21H28N4O3/c1-17-6-3-4-7-18(17)16-23-10-5-11-24(13-12-23)21(27)19-8-9-20(26)25(22-19)14-15-28-2/h3-4,6-9H,5,10-16H2,1-2H3/p+1