1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide

C26H27BrN2O2 — CID 87704758

IUPAC1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide
SMILESO=C(C[N+]12CCN(CC1)CC2CC(=O)c1cccc2ccccc12)c1ccccc1.[Br-]
InChIInChI=1S/C26H27N2O2.BrH/c29-25(24-12-6-10-20-7-4-5-11-23(20)24)17-22-18-27-13-15-28(22,16-14-27)19-26(30)21-8-2-1-3-9-21;/h1-12,22H,13-19H2;1H/q+1;/p-1
InChIKeyYWKNDUZQSUNUMZ-UHFFFAOYSA-M
MW479.42 g/mol
LogP0.81
Rot. Bonds6

About 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide

1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide (PubChem CID 87704758) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide
PubChem CID87704758
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide
SMILESO=C(C[N+]12CCN(CC1)CC2CC(=O)c1cccc2ccccc12)c1ccccc1.[Br-]
InChIInChI=1S/C26H27N2O2.BrH/c29-25(24-12-6-10-20-7-4-5-11-23(20)24)17-22-18-27-13-15-28(22,16-14-27)19-26(30)21-8-2-1-3-9-21;/h1-12,22H,13-19H2;1H/q+1;/p-1
InChIKeyYWKNDUZQSUNUMZ-UHFFFAOYSA-M
XLogP0.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide?
The IUPAC name of 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide (CID 87704758) is 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide.
What is the SMILES notation for 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide?
The canonical SMILES for 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide is O=C(C[N+]12CCN(CC1)CC2CC(=O)c1cccc2ccccc12)c1ccccc1.[Br-].
What is the InChIKey of 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide?
The InChIKey is YWKNDUZQSUNUMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2O2.BrH/c29-25(24-12-6-10-20-7-4-5-11-23(20)24)17-22-18-27-13-15-28(22,16-14-27)19-26(30)21-8-2-1-3-9-21;/h1-12,22H,13-19H2;1H/q+1;/p-1.
What are the key properties of 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide?
1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide has a molecular weight of 479.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide is sourced from PubChem (CID 87704758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).