sodium 3-[4-[2-(diphenylmethyl)oxyethyl]piperazin-1-yl]propanoate hydrate

Systemtic Name: sodium 3-[4-[2-(diphenylmethyl)oxyethyl]piperazin-1-yl]propanoate hydrate Openeye Name: sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate hydrate CAS Name: sodium 3-[4-[2-(diphenylmethyl)oxyethyl]-1-piperazinyl]propanoate hydrate IUPAC Name: sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate hydrate Traditional Name: sodium 3-[4-(2-benzhydryloxyethyl)piperazino]propionate hydrate Formula: C22H29N2NaO4 MolecularWeight: 408.46643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC(=O)[O-])CCOC(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+]

Isomeric SMILES

C1CN(CCN1CCC(=O)[O-])CCOC(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+]

InChI

InChI=1S/C22H28N2O3.Na.H2O/c25-21(26)11-12-23-13-15-24(16-14-23)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,22H,11-18H2,(H,25,26);;1H2/q;+1;/p-1