1-(2,3-dimethylphenyl)-4-(pyren-1-ylmethyl)piperazin-4-ium

Systemtic Name: 1-(2,3-dimethylphenyl)-4-(pyren-1-ylmethyl)piperazin-4-ium Openeye Name: 1-(2,3-dimethylphenyl)-4-(pyren-1-ylmethyl)piperazin-4-ium CAS Name: 1-(2,3-dimethylphenyl)-4-(1-pyrenylmethyl)piperazin-4-ium IUPAC Name: 1-(2,3-dimethylphenyl)-4-(pyren-1-ylmethyl)piperazin-4-ium Traditional Name: 1-(2,3-dimethylphenyl)-4-(pyren-1-ylmethyl)piperazin-4-ium Formula: C29H29N2+ MolecularWeight: 405.55396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C

InChI

InChI=1S/C29H28N2/c1-20-5-3-8-27(21(20)2)31-17-15-30(16-18-31)19-25-12-11-24-10-9-22-6-4-7-23-13-14-26(25)29(24)28(22)23/h3-14H,15-19H2,1-2H3/p+1