1-(2-adamantyl)-4-[(5-bromanyl-2-methoxy-phenyl)methyl]piperazine-1,4-diium

Systemtic Name: 1-(2-adamantyl)-4-[(5-bromanyl-2-methoxy-phenyl)methyl]piperazine-1,4-diium Openeye Name: 1-(2-adamantyl)-4-[(5-bromo-2-methoxy-phenyl)methyl]piperazine-1,4-diium CAS Name: 1-(2-adamantyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1,4-diium IUPAC Name: 1-(2-adamantyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1,4-diium Traditional Name: 1-(2-adamantyl)-4-(5-bromo-2-methoxy-benzyl)piperazine-1,4-diium Formula: C22H33BrN2O+2 MolecularWeight: 421.41422

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C[NH+]2CC[NH+](CC2)C3C4CC5CC(C4)CC3C5

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C[NH+]2CC[NH+](CC2)C3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C22H31BrN2O/c1-26-21-3-2-20(23)13-19(21)14-24-4-6-25(7-5-24)22-17-9-15-8-16(11-17)12-18(22)10-15/h2-3,13,15-18,22H,4-12,14H2,1H3/p+2