dimethyl-[2-(3-methylbut-2-enyl)phenyl]azanium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: dimethyl-[2-(3-methylbut-2-enyl)phenyl]azanium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: dimethyl-[2-(3-methylbut-2-enyl)phenyl]ammonium citrate CAS Name: dimethyl-[2-(3-methylbut-2-enyl)phenyl]ammonium; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: dimethyl-[2-(3-methylbut-2-enyl)phenyl]azanium; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: dimethyl-[2-(3-methylbut-2-enyl)phenyl]ammonium citrate Formula: C45H65N3O7 MolecularWeight: 760.0135

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCC1=CC=CC=C1[NH+](C)C)C.CC(=CCC1=CC=CC=C1[NH+](C)C)C.CC(=CCC1=CC=CC=C1[NH+](C)C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CC(=CCC1=CC=CC=C1[NH+](C)C)C.CC(=CCC1=CC=CC=C1[NH+](C)C)C.CC(=CCC1=CC=CC=C1[NH+](C)C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C13H19N.C6H8O7/c3*1-11(2)9-10-12-7-5-6-8-13(12)14(3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*5-9H,10H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)