ethane; 1-methyl-4-phenyl-azepane-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: ethane; 1-methyl-4-phenyl-azepane-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: ethane; 1-methyl-4-phenyl-azepane-4-carboxylate; citrate CAS Name: ethane; 2-hydroxypropane-1,2,3-tricarboxylate; 1-methyl-4-phenyl-4-azepanecarboxylate IUPAC Name: ethane; 2-hydroxypropane-1,2,3-tricarboxylate; 1-methyl-4-phenylazepane-4-carboxylate Traditional Name: ethane; 1-methyl-4-phenyl-azepane-4-carboxylate; citrate Formula: C22H28NO9-4 MolecularWeight: 450.45902

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Descriptors Computed from Structure

Canonical SMILES:

C[CH2].CN1CCCC(CC1)(C2=CC=CC=C2)C(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C[CH2].CN1CCCC(CC1)(C2=CC=CC=C2)C(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C14H19NO2.C6H8O7.C2H5/c1-15-10-5-8-14(9-11-15,13(16)17)12-6-3-2-4-7-12;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2/h2-4,6-7H,5,8-11H2,1H3,(H,16,17);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,2H3/p-4