1-(azepan-1-yl)-2-[4-[(3-phenyl-2,1-benzoxazol-5-yl)carbonyl]piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-[(3-phenyl-2,1-benzoxazol-5-yl)carbonyl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(3-phenyl-2,1-benzoxazole-5-carbonyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[oxo-(3-phenyl-2,1-benzoxazol-5-yl)methyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(3-phenyl-2,1-benzoxazole-5-carbonyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(3-phenylanthranil-5-carbonyl)piperazin-1-ium-1-yl]ethanone Formula: C26H31N4O3+ MolecularWeight: 447.54934

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=C(ON=C4C=C3)C5=CC=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=C(ON=C4C=C3)C5=CC=CC=C5

InChI

InChI=1S/C26H30N4O3/c31-24(29-12-6-1-2-7-13-29)19-28-14-16-30(17-15-28)26(32)21-10-11-23-22(18-21)25(33-27-23)20-8-4-3-5-9-20/h3-5,8-11,18H,1-2,6-7,12-17,19H2/p+1