methyl N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]carbamate

Systemtic Name: methyl N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]carbamate Openeye Name: methyl N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]carbamate CAS Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]carbamic acid methyl ester IUPAC Name: methyl N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]carbamate Traditional Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]carbamic acid methyl ester Formula: C21H26N3O4+ MolecularWeight: 384.44884

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NCC(C1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)NC[C@H](C1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H25N3O4/c1-26-21(25)22-14-18(16-7-8-19-20(13-16)28-15-27-19)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m1/s1