[3-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]phenyl]-piperazin-4-ium-1-yl-methanone

Systemtic Name: [3-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]phenyl]-piperazin-4-ium-1-yl-methanone Openeye Name: [3-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]phenyl]-piperazin-4-ium-1-yl-methanone CAS Name: [3-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]phenyl]-(1-piperazin-4-iumyl)methanone IUPAC Name: [3-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]phenyl]-piperazin-4-ium-1-ylmethanone Traditional Name: [3-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]phenyl]-piperazin-4-ium-1-yl-methanone Formula: C18H29N3O+2 MolecularWeight: 303.44236

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=CC=CC(=C2)C(=O)N3CC[NH2+]CC3

Isomeric SMILES

C[C@H]1CCCC[NH+]1CC2=CC=CC(=C2)C(=O)N3CC[NH2+]CC3

InChI

InChI=1S/C18H27N3O/c1-15-5-2-3-10-21(15)14-16-6-4-7-17(13-16)18(22)20-11-8-19-9-12-20/h4,6-7,13,15,19H,2-3,5,8-12,14H2,1H3/p+2/t15-/m0/s1