6-(4-oct-2-ynylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine

Systemtic Name: 6-(4-oct-2-ynylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine Openeye Name: 6-(4-oct-2-ynylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine CAS Name: 6-(4-oct-2-ynyl-1-piperazin-4-iumyl)benzo[b][1,4]benzoxazepine IUPAC Name: 6-(4-oct-2-ynylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine Traditional Name: 6-(4-oct-2-ynylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine Formula: C25H30N3O+ MolecularWeight: 388.5252

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CC[NH+]1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42

Isomeric SMILES

CCCCCC#CC[NH+]1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42

InChI

InChI=1S/C25H29N3O/c1-2-3-4-5-6-11-16-27-17-19-28(20-18-27)25-21-12-7-9-14-23(21)29-24-15-10-8-13-22(24)26-25/h7-10,12-15H,2-5,16-20H2,1H3/p+1