[(2S)-2-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)ethyl]azanium

Systemtic Name: [(2S)-2-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)ethyl]azanium Openeye Name: [(2S)-2-(4-isopentylpiperazin-4-ium-1-yl)-2-(o-tolyl)ethyl]ammonium CAS Name: [(2S)-2-[4-(3-methylbutyl)-1-piperazin-4-iumyl]-2-(2-methylphenyl)ethyl]ammonium IUPAC Name: [(2S)-2-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)ethyl]azanium Traditional Name: [(2S)-2-(4-isoamylpiperazin-4-ium-1-yl)-2-(o-tolyl)ethyl]ammonium Formula: C18H33N3+2 MolecularWeight: 291.47472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C[NH3+])N2CC[NH+](CC2)CCC(C)C

Isomeric SMILES

CC1=CC=CC=C1[C@@H](C[NH3+])N2CC[NH+](CC2)CCC(C)C

InChI

InChI=1S/C18H31N3/c1-15(2)8-9-20-10-12-21(13-11-20)18(14-19)17-7-5-4-6-16(17)3/h4-7,15,18H,8-14,19H2,1-3H3/p+2/t18-/m1/s1