1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-[2-(3-pyridyl)quinazolin-4-yl]piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[2-(3-pyridinyl)-4-quinazolinyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-[2-(3-pyridyl)quinazolin-4-yl]piperazin-1-ium-1-yl]ethanone Formula: C25H31N6O+ MolecularWeight: 431.55324

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5

InChI

InChI=1S/C25H30N6O/c32-23(30-12-5-1-2-6-13-30)19-29-14-16-31(17-15-29)25-21-9-3-4-10-22(21)27-24(28-25)20-8-7-11-26-18-20/h3-4,7-11,18H,1-2,5-6,12-17,19H2/p+1