dimethyl(1-phenylheptadecan-2-yl)azanium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: dimethyl(1-phenylheptadecan-2-yl)azanium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 1-benzylhexadecyl(dimethyl)ammonium citrate CAS Name: dimethyl(1-phenylheptadecan-2-yl)ammonium; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: dimethyl(1-phenylheptadecan-2-yl)azanium; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 1-benzylhexadecyl(dimethyl)ammonium citrate Formula: C31H51NO7-2 MolecularWeight: 549.73914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(CC1=CC=CC=C1)[NH+](C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCCCCCCCCCCCCCCC(CC1=CC=CC=C1)[NH+](C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C25H45N.C6H8O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26(2)3)23-24-20-17-16-18-21-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h16-18,20-21,25H,4-15,19,22-23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2