1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-methyl-3-(1-methyl-2-pyrrolidinyl)pyridin-1-ium IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium Traditional Name: 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium citrate Formula: C39H56N6O7 MolecularWeight: 720.89794

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCC1C2=C[N+](=CC=C2)C.CN1CCCC1C2=C[N+](=CC=C2)C.CN1CCCC1C2=C[N+](=CC=C2)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CN1CCCC1C2=C[N+](=CC=C2)C.CN1CCCC1C2=C[N+](=CC=C2)C.CN1CCCC1C2=C[N+](=CC=C2)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C11H17N2.C6H8O7/c3*1-12-7-3-5-10(9-12)11-6-4-8-13(11)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3,5,7,9,11H,4,6,8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3