1-(3-methylbut-3-enyl)pyridin-1-ium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 1-(3-methylbut-3-enyl)pyridin-1-ium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 1-(3-methylbut-3-enyl)pyridin-1-ium citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-(3-methylbut-3-enyl)pyridin-1-ium IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-(3-methylbut-3-enyl)pyridin-1-ium Traditional Name: 1-(3-methylbut-3-enyl)pyridin-1-ium citrate Formula: C36H47N3O7 MolecularWeight: 633.77428

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CC[N+]1=CC=CC=C1.CC(=C)CC[N+]1=CC=CC=C1.CC(=C)CC[N+]1=CC=CC=C1.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CC(=C)CC[N+]1=CC=CC=C1.CC(=C)CC[N+]1=CC=CC=C1.CC(=C)CC[N+]1=CC=CC=C1.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C10H14N.C6H8O7/c3*1-10(2)6-9-11-7-4-3-5-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-5,7-8H,1,6,9H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3