1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide

C40H43BN2 — CID 139838534

IUPAC1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide
SMILESC1=[N+]2CCCN(Cc3ccccc3)C2CCCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=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;1,3-4,8-9,11,16H,2,5-7,10,12-14H2/q-1;+1
InChIKeyJIJLNUZBKIGERI-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.94
Rot. Bonds6

About 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide

1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide (PubChem CID 139838534) has the molecular formula C40H43BN2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide.

Molecular Properties

Compound Name1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide
PubChem CID139838534
Molecular FormulaC40H43BN2
Molecular Weight562.61 g/mol
Exact Mass562.35
IUPAC Name1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide
SMILESC1=[N+]2CCCN(Cc3ccccc3)C2CCCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=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;1,3-4,8-9,11,16H,2,5-7,10,12-14H2/q-1;+1
InChIKeyJIJLNUZBKIGERI-UHFFFAOYSA-N
XLogP5.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide?
The IUPAC name of 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide (CID 139838534) is 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide.
What is the SMILES notation for 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide?
The canonical SMILES for 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide is C1=[N+]2CCCN(Cc3ccccc3)C2CCCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide?
The InChIKey is JIJLNUZBKIGERI-UHFFFAOYSA-N. The full InChI is 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;1,3-4,8-9,11,16H,2,5-7,10,12-14H2/q-1;+1.
What are the key properties of 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide?
1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide has a molecular weight of 562.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3,4,7,8,9,10,10a-octahydropyrimido[1,2-a]azepin-5-ium;tetraphenylboranuide is sourced from PubChem (CID 139838534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).