(7-chloranyl-1,3-benzodioxol-5-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Systemtic Name: (7-chloranyl-1,3-benzodioxol-5-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Openeye Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone CAS Name: (7-chloro-1,3-benzodioxol-5-yl)-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methanone IUPAC Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone Traditional Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone Formula: C20H22ClN2O3+ MolecularWeight: 373.85328

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC3=C(C(=C2)Cl)OCO3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC3=C(C(=C2)Cl)OCO3)CC4=CC=CC=C4

InChI

InChI=1S/C20H21ClN2O3/c21-17-11-16(12-18-19(17)26-14-25-18)20(24)23-8-4-7-22(9-10-23)13-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13-14H2/p+1