3-pyridin-1-ium-1-ylpropyl 3-nitrobenzoate; tetraphenylboranuide

Systemtic Name: 3-pyridin-1-ium-1-ylpropyl 3-nitrobenzoate; tetraphenylboranuide Openeye Name: 3-pyridin-1-ium-1-ylpropyl 3-nitrobenzoate; tetraphenylboranuide CAS Name: 3-nitrobenzoic acid 3-(1-pyridin-1-iumyl)propyl ester; tetraphenylboranuide IUPAC Name: 3-pyridin-1-ium-1-ylpropyl 3-nitrobenzoate; tetraphenylboranuide Traditional Name: 3-nitrobenzoic acid 3-pyridin-1-ium-1-ylpropyl ester; tetraphenylboranuide Formula: C39H35BN2O4 MolecularWeight: 606.5172

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Descriptors Computed from Structure

Canonical SMILES:

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=[N+](C=C1)CCCOC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=[N+](C=C1)CCCOC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C24H20B.C15H15N2O4/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;18-15(13-6-4-7-14(12-13)17(19)20)21-11-5-10-16-8-2-1-3-9-16/h1-20H;1-4,6-9,12H,5,10-11H2/q-1;+1