ethanedioic acid; 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepane

Systemtic Name: ethanedioic acid; 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepane Openeye Name: 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepane; oxalic acid CAS Name: 1-[4-(3-methyl-4-nitrophenoxy)butyl]azepane; oxalic acid IUPAC Name: 1-[4-(3-methyl-4-nitrophenoxy)butyl]azepane; oxalic acid Traditional Name: 1-[4-(3-methyl-4-nitro-phenoxy)butyl]azepane; oxalic acid Formula: C19H28N2O7 MolecularWeight: 396.43482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCCCN2CCCCCC2)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)OCCCCN2CCCCCC2)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C17H26N2O3.C2H2O4/c1-15-14-16(8-9-17(15)19(20)21)22-13-7-6-12-18-10-4-2-3-5-11-18;3-1(4)2(5)6/h8-9,14H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)