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

Systemtic Name: 1-(3-methylbut-2-enyl)-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 1-(3-methylbut-2-enyl)-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-(3-methylbut-2-enyl)-3-(1-methyl-2-pyrrolidinyl)pyridin-1-ium IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1-(3-methylbut-2-enyl)-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium Traditional Name: 1-(3-methylbut-2-enyl)-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium citrate Formula: C51H74N6O7 MolecularWeight: 883.16926

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.CC(=CC[N+]1=CC=CC(=C1)C2CCCN2C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C15H23N2.C6H8O7/c3*1-13(2)8-11-17-10-4-6-14(12-17)15-7-5-9-16(15)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*4,6,8,10,12,15H,5,7,9,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3