4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C22H26ClN2O3+ MolecularWeight: 401.90644

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC4=C(C=C3Cl)OCO4

Isomeric SMILES

CCC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC4=C(C=C3Cl)OCO4

InChI

InChI=1S/C22H25ClN2O3/c1-2-16-3-5-17(6-4-16)13-24-8-7-22(26)25(10-9-24)14-18-11-20-21(12-19(18)23)28-15-27-20/h3-6,11-12H,2,7-10,13-15H2,1H3/p+1