1-(phenylmethyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium; tetraphenylboranuide

Systemtic Name: 1-(phenylmethyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium; tetraphenylboranuide Openeye Name: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium; tetraphenylboranuide CAS Name: 1-(phenylmethyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium; tetraphenylboranuide IUPAC Name: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium; tetraphenylboranuide Traditional Name: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimid[1,2-a]azepin-5-ium; tetraphenylboranuide Formula: C40H43BN2 MolecularWeight: 562.59382

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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.C1CCC2=[N+](CC1)CCCN2CC3=CC=CC=C3

Isomeric SMILES

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1CCC2=[N+](CC1)CCCN2CC3=CC=CC=C3

InChI

InChI=1S/C24H20B.C16H23N2/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;1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18/h1-20H;1,3-4,8-9H,2,5-7,10-14H2/q-1;+1