ethanedioate; ethyl-heptyl-[5-(4-nitrophenyl)pentan-2-yl]azanium

Systemtic Name: ethanedioate; ethyl-heptyl-[5-(4-nitrophenyl)pentan-2-yl]azanium Openeye Name: ethyl-heptyl-[1-methyl-4-(4-nitrophenyl)butyl]ammonium; oxalate CAS Name: ethyl-heptyl-[5-(4-nitrophenyl)pentan-2-yl]ammonium; oxalate IUPAC Name: ethyl-heptyl-[5-(4-nitrophenyl)pentan-2-yl]azanium; oxalate Traditional Name: ethyl-heptyl-[1-methyl-4-(4-nitrophenyl)butyl]ammonium; oxalate Formula: C42H70N4O8 MolecularWeight: 759.0272

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[NH+](CC)C(C)CCCC1=CC=C(C=C1)[N+](=O)[O-].CCCCCCC[NH+](CC)C(C)CCCC1=CC=C(C=C1)[N+](=O)[O-].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCCCCCC[NH+](CC)C(C)CCCC1=CC=C(C=C1)[N+](=O)[O-].CCCCCCC[NH+](CC)C(C)CCCC1=CC=C(C=C1)[N+](=O)[O-].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C20H34N2O2.C2H2O4/c2*1-4-6-7-8-9-17-21(5-2)18(3)11-10-12-19-13-15-20(16-14-19)22(23)24;3-1(4)2(5)6/h2*13-16,18H,4-12,17H2,1-3H3;(H,3,4)(H,5,6)