1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-(o-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(3-ethoxy-4-methoxy-benzyl)-4-(2-methylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C23H31N2O3+ MolecularWeight: 383.50384

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3C)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3C)OC

InChI

InChI=1S/C23H30N2O3/c1-4-28-22-15-19(9-10-21(22)27-3)16-24-12-11-23(26)25(14-13-24)17-20-8-6-5-7-18(20)2/h5-10,15H,4,11-14,16-17H2,1-3H3/p+1