2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-yl-ethanoate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-yl-ethanoate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(3-thienyl)acetate citrate CAS Name: 2-cyclohexyl-2-(3-thiophenyl)acetic acid 2-(1-azepanyl)ethyl ester; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 2-cyclohexyl-2-(3-thienyl)acetic acid 2-(azepan-1-yl)ethyl ester citrate Formula: C26H36NO9S-3 MolecularWeight: 538.63034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C20H31NO2S.C6H8O7/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,15-17,19H,1-9,11-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3