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

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

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O3/c1-3-13(2)17(19)18(22)21-8-6-20(7-9-21)11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10,13,17H,3,6-9,11-12,19H2,1-2H3/p+2/t13-,17+/m0/s1