2-cyclohexyl-2-thiophen-3-yl-ethanoate; 1-ethylazepane; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 2-cyclohexyl-2-thiophen-3-yl-ethanoate; 1-ethylazepane; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 2-cyclohexyl-2-(3-thienyl)acetate; 1-ethylazepane; citrate CAS Name: 2-cyclohexyl-2-(3-thiophenyl)acetate; 1-ethylazepane; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 2-cyclohexyl-2-thiophen-3-ylacetate; 1-ethylazepane; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 2-cyclohexyl-2-(3-thienyl)acetate; 1-ethylazepane; citrate Formula: C26H36NO9S-4 MolecularWeight: 538.63034

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Descriptors Computed from Structure

Canonical SMILES:

[CH2]CN1CCCCCC1.C1CCC(CC1)C(C2=CSC=C2)C(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

[CH2]CN1CCCCCC1.C1CCC(CC1)C(C2=CSC=C2)C(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C12H16O2S.C8H16N.C6H8O7/c13-12(14)11(10-6-7-15-8-10)9-4-2-1-3-5-9;1-2-9-7-5-3-4-6-8-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,11H,1-5H2,(H,13,14);1-8H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4