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

Systemtic Name: 4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1-[(3R)-3-phenylbutyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3R)-3-phenylbutyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3R)-3-phenylbutyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3R)-3-phenylbutyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3R)-3-phenylbutyl]-1,4-diazepan-1-ium-5-one Formula: C23H28ClN2O3+ MolecularWeight: 415.93302

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC[NH+]1CCC(=O)N(CC1)CC2=CC3=C(C=C2Cl)OCO3)C4=CC=CC=C4

Isomeric SMILES

C[C@H](CC[NH+]1CCC(=O)N(CC1)CC2=CC3=C(C=C2Cl)OCO3)C4=CC=CC=C4

InChI

InChI=1S/C23H27ClN2O3/c1-17(18-5-3-2-4-6-18)7-9-25-10-8-23(27)26(12-11-25)15-19-13-21-22(14-20(19)24)29-16-28-21/h2-6,13-14,17H,7-12,15-16H2,1H3/p+1/t17-/m1/s1