2-(benzotriazol-1-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone

Systemtic Name: 2-(benzotriazol-1-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone Openeye Name: 2-(benzotriazol-1-yl)-1-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-yl]ethanone CAS Name: 2-(1-benzotriazolyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone IUPAC Name: 2-(benzotriazol-1-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone Traditional Name: 2-(benzotriazol-1-yl)-1-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-yl]ethanone Formula: C21H26N5O+ MolecularWeight: 364.46404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H25N5O/c1-17-7-2-3-8-18(17)15-24-11-6-12-25(14-13-24)21(27)16-26-20-10-5-4-9-19(20)22-23-26/h2-5,7-10H,6,11-16H2,1H3/p+1