(1-phenethyl-1,2,3-triazol-4-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Systemtic Name: (1-phenethyl-1,2,3-triazol-4-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Openeye Name: (1-phenethyltriazol-4-yl)-[4-(2-pyridylmethyl)-1,4-diazepan-4-ium-1-yl]methanone CAS Name: (1-phenethyl-4-triazolyl)-[4-(2-pyridinylmethyl)-1,4-diazepan-4-ium-1-yl]methanone IUPAC Name: (1-phenethyltriazol-4-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Traditional Name: (1-phenethyltriazol-4-yl)-[4-(2-pyridylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Formula: C22H27N6O+ MolecularWeight: 391.48938

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CN(N=N2)CCC3=CC=CC=C3)CC4=CC=CC=N4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CN(N=N2)CCC3=CC=CC=C3)CC4=CC=CC=N4

InChI

InChI=1S/C22H26N6O/c29-22(21-18-28(25-24-21)14-10-19-7-2-1-3-8-19)27-13-6-12-26(15-16-27)17-20-9-4-5-11-23-20/h1-5,7-9,11,18H,6,10,12-17H2/p+1