2-[4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: 2-[4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: 2-[4-[4-(benzotriazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-[[4-(1-benzotriazolylmethyl)phenyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: 2-[4-[4-(benzotriazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: 2-[4-[4-(benzotriazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C21H25N6O2+ MolecularWeight: 393.4622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3)CC(=O)N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3)CC(=O)N

InChI

InChI=1S/C21H24N6O2/c22-20(28)15-25-10-3-11-26(13-12-25)21(29)17-8-6-16(7-9-17)14-27-19-5-2-1-4-18(19)23-24-27/h1-2,4-9H,3,10-15H2,(H2,22,28)/p+1