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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC3=C(C=C2Cl)OCO3)CCCC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC3=C(C=C2Cl)OCO3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H25ClN2O3/c23-19-14-21-20(27-16-28-21)13-18(19)15-25-12-11-24(10-8-22(25)26)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2/p+1