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

Systemtic Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]azanium Openeye Name: [(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-3-methyl-butyl]ammonium CAS Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-methyl-1-oxopentan-2-yl]ammonium IUPAC Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-methyl-1-oxopentan-2-yl]azanium Traditional Name: [(1S)-3-methyl-1-(4-piperonylpiperazin-4-ium-1-carbonyl)butyl]ammonium Formula: C18H29N3O3+2 MolecularWeight: 335.44116

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

InChI

InChI=1S/C18H27N3O3/c1-13(2)9-15(19)18(22)21-7-5-20(6-8-21)11-14-3-4-16-17(10-14)24-12-23-16/h3-4,10,13,15H,5-9,11-12,19H2,1-2H3/p+2/t15-/m0/s1