ethanedioate; 1-[3-(4-phenyl-1,2,3-triazol-2-yl)propyl]azepan-1-ium

Systemtic Name: ethanedioate; 1-[3-(4-phenyl-1,2,3-triazol-2-yl)propyl]azepan-1-ium Openeye Name: oxalate; 1-[3-(4-phenyltriazol-2-yl)propyl]azepan-1-ium CAS Name: oxalate; 1-[3-(4-phenyl-2-triazolyl)propyl]azepan-1-ium IUPAC Name: oxalate; 1-[3-(4-phenyltriazol-2-yl)propyl]azepan-1-ium Traditional Name: oxalate; 1-[3-(4-phenyltriazol-2-yl)propyl]azepan-1-ium Formula: C36H50N8O4 MolecularWeight: 658.8334

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCCN2N=CC(=N2)C3=CC=CC=C3.C1CCC[NH+](CC1)CCCN2N=CC(=N2)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CCCN2N=CC(=N2)C3=CC=CC=C3.C1CCC[NH+](CC1)CCCN2N=CC(=N2)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C17H24N4.C2H2O4/c2*1-2-7-12-20(11-6-1)13-8-14-21-18-15-17(19-21)16-9-4-3-5-10-16;3-1(4)2(5)6/h2*3-5,9-10,15H,1-2,6-8,11-14H2;(H,3,4)(H,5,6)