2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide

C26H27BrN2O2 — CID 87751316

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide
SMILESO=C(CC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C26H27N2O2.BrH/c29-25(23-12-6-10-20-7-4-5-11-22(20)23)19-24(26(30)21-8-2-1-3-9-21)28-16-13-27(14-17-28)15-18-28;/h1-12,24H,13-19H2;1H/q+1;/p-1
InChIKeyOPBQRAPMCMQFRF-UHFFFAOYSA-M
MW479.42 g/mol
LogP0.81
Rot. Bonds6

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide (PubChem CID 87751316) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide
PubChem CID87751316
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide
SMILESO=C(CC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C26H27N2O2.BrH/c29-25(23-12-6-10-20-7-4-5-11-22(20)23)19-24(26(30)21-8-2-1-3-9-21)28-16-13-27(14-17-28)15-18-28;/h1-12,24H,13-19H2;1H/q+1;/p-1
InChIKeyOPBQRAPMCMQFRF-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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Related Compounds

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one
CID 20578748
1-naphthalen-1-yl-2-(1-phenacyl-4-aza-1-azoniabicyclo[2.2.2]octan-2-yl)ethanone bromide
CID 87704758
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
3-ethyl-1-naphthalen-1-ylpentan-1-one
CID 82920782
(2R,4S)-1-naphthalen-1-yl-2,4-diphenoxy-5-phenylpentane-1,5-dione
CID 134836560
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
methylsulfonylbenzene;naphthalen-1-yl(phenyl)methanone
CID 174806443
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide (CID 87751316) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide is O=C(CC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2)c1cccc2ccccc12.[Br-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide?
The InChIKey is OPBQRAPMCMQFRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2O2.BrH/c29-25(23-12-6-10-20-7-4-5-11-22(20)23)19-24(26(30)21-8-2-1-3-9-21)28-16-13-27(14-17-28)15-18-28;/h1-12,24H,13-19H2;1H/q+1;/p-1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione 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 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide is sourced from PubChem (CID 87751316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).