1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate

Systemtic Name: 1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate Openeye Name: 1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea citrate hydrate CAS Name: 1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate IUPAC Name: 1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate Traditional Name: 1,3-bis(2-diethylaminoethyl)-1-(3-phenylpropyl)urea citrate hydrate Formula: C28H47N4O9-3 MolecularWeight: 583.69418

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=O)N(CCCC1=CC=CC=C1)CCN(CC)CC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

Isomeric SMILES

CCN(CC)CCNC(=O)N(CCCC1=CC=CC=C1)CCN(CC)CC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

InChI

InChI=1S/C22H40N4O.C6H8O7.H2O/c1-5-24(6-2)18-16-23-22(27)26(20-19-25(7-3)8-4)17-12-15-21-13-10-9-11-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-11,13-14H,5-8,12,15-20H2,1-4H3,(H,23,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/p-3