1-[(1S,3S)-3-methylcyclohexyl]-4-[(3-nitrophenyl)methyl]piperazin-1-ium

Systemtic Name: 1-[(1S,3S)-3-methylcyclohexyl]-4-[(3-nitrophenyl)methyl]piperazin-1-ium Openeye Name: 1-[(1S,3S)-3-methylcyclohexyl]-4-[(3-nitrophenyl)methyl]piperazin-1-ium CAS Name: 1-[(1S,3S)-3-methylcyclohexyl]-4-[(3-nitrophenyl)methyl]piperazin-1-ium IUPAC Name: 1-[(1S,3S)-3-methylcyclohexyl]-4-[(3-nitrophenyl)methyl]piperazin-1-ium Traditional Name: 1-[(1S,3S)-3-methylcyclohexyl]-4-(3-nitrobenzyl)piperazin-1-ium Formula: C18H28N3O2+ MolecularWeight: 318.43382

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1)[NH+]2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCC[C@@H](C1)[NH+]2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H27N3O2/c1-15-4-2-6-17(12-15)20-10-8-19(9-11-20)14-16-5-3-7-18(13-16)21(22)23/h3,5,7,13,15,17H,2,4,6,8-12,14H2,1H3/p+1/t15-,17-/m0/s1