1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-(m-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-(3-methylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C20H29N4O+ MolecularWeight: 341.47046

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=N1)C)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC(=C3)C

Isomeric SMILES

CCN1C=C(C(=N1)C)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC(=C3)C

InChI

InChI=1S/C20H28N4O/c1-4-24-15-19(17(3)21-24)14-22-9-8-20(25)23(11-10-22)13-18-7-5-6-16(2)12-18/h5-7,12,15H,4,8-11,13-14H2,1-3H3/p+1