[(2S,3S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methyl-pentan-2-yl]azanium

Systemtic Name: [(2S,3S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methyl-pentan-2-yl]azanium Openeye Name: [(1S,2S)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-2-methyl-butyl]ammonium CAS Name: [(2S,3S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-methylpentan-2-yl]ammonium IUPAC Name: [(2S,3S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methylpentan-2-yl]azanium Traditional Name: [(1S,2S)-2-methyl-1-[(4-piperonylpiperazin-4-ium-1-yl)methyl]butyl]ammonium Formula: C18H31N3O2+2 MolecularWeight: 321.45764

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

Isomeric SMILES

CC[C@H](C)[C@@H](CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

InChI

InChI=1S/C18H29N3O2/c1-3-14(2)16(19)12-21-8-6-20(7-9-21)11-15-4-5-17-18(10-15)23-13-22-17/h4-5,10,14,16H,3,6-9,11-13,19H2,1-2H3/p+2/t14-,16+/m0/s1