triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide

C31H33BrNP — CID 22990018

IUPACtriphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide
SMILES[Br-].c1ccc([P+](Cc2ccc(CN3CCCCC3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33NP.BrH/c1-5-13-29(14-6-1)33(30-15-7-2-8-16-30,31-17-9-3-10-18-31)26-28-21-19-27(20-22-28)25-32-23-11-4-12-24-32;/h1-3,5-10,13-22H,4,11-12,23-26H2;1H/q+1;/p-1
InChIKeyIRQAOGKKFGRXFY-UHFFFAOYSA-M
MW530.49 g/mol
LogP3.17
Rot. Bonds7

About triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide

triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide (PubChem CID 22990018) has the molecular formula C31H33BrNP and a molecular weight of 530.49 g/mol. Its IUPAC name is triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide.

Molecular Properties

Compound Nametriphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide
PubChem CID22990018
Molecular FormulaC31H33BrNP
Molecular Weight530.49 g/mol
Exact Mass529.15
IUPAC Nametriphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide
SMILES[Br-].c1ccc([P+](Cc2ccc(CN3CCCCC3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33NP.BrH/c1-5-13-29(14-6-1)33(30-15-7-2-8-16-30,31-17-9-3-10-18-31)26-28-21-19-27(20-22-28)25-32-23-11-4-12-24-32;/h1-3,5-10,13-22H,4,11-12,23-26H2;1H/q+1;/p-1
InChIKeyIRQAOGKKFGRXFY-UHFFFAOYSA-M
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10954328
1-benzylpyrrolidine;propane
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4-(azacyclododec-1-ylmethyl)aniline
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N-benzyl-1-phenylmethanamine;1-benzylpiperidine
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1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
1-[(4-methylphenyl)methyl]azepane
CID 3951815
(4-chlorophenyl)methyl-triphenylphosphanium perchlorate
CID 71389118
1-phenyl-2-[4-(piperidin-1-ylmethyl)phenyl]ethane-1,2-diimine
CID 58853501
1-[(4-bromophenyl)methyl]piperidine;phenylmethanamine
CID 174819017
sodium [4-(piperidin-1-ylmethyl)phenyl]methanolate
CID 86608799
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243

Frequently Asked Questions

What is the IUPAC name of triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide?
The IUPAC name of triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide (CID 22990018) is triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide.
What is the SMILES notation for triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide?
The canonical SMILES for triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide is [Br-].c1ccc([P+](Cc2ccc(CN3CCCCC3)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide?
The InChIKey is IRQAOGKKFGRXFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33NP.BrH/c1-5-13-29(14-6-1)33(30-15-7-2-8-16-30,31-17-9-3-10-18-31)26-28-21-19-27(20-22-28)25-32-23-11-4-12-24-32;/h1-3,5-10,13-22H,4,11-12,23-26H2;1H/q+1;/p-1.
What are the key properties of triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide?
triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide has a molecular weight of 530.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide is sourced from PubChem (CID 22990018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).