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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(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)7-8-20-9-11-21(12-10-20)18(14-19)17-6-4-5-16(3)13-17/h4-6,13,15,18H,7-12,14,19H2,1-3H3/p+2/t18-/m1/s1