bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium

C28H36N2O3P+ — CID 175036275

IUPACbis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium
SMILESO=[P+](O/C=C/C1CCN(Cc2ccccc2)CC1)O/C=C/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O3P/c31-34(32-21-15-25-11-17-29(18-12-25)23-27-7-3-1-4-8-27)33-22-16-26-13-19-30(20-14-26)24-28-9-5-2-6-10-28/h1-10,15-16,21-22,25-26H,11-14,17-20,23-24H2/q+1/b21-15+,22-16+
InChIKeyLNCDYJNTQLMAOZ-YHARCJFQSA-N
MW479.58 g/mol
LogP6.53
Rot. Bonds10

About bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium

bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium (PubChem CID 175036275) has the molecular formula C28H36N2O3P+ and a molecular weight of 479.58 g/mol. Its IUPAC name is bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium
PubChem CID175036275
Molecular FormulaC28H36N2O3P+
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Namebis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium
SMILESO=[P+](O/C=C/C1CCN(Cc2ccccc2)CC1)O/C=C/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O3P/c31-34(32-21-15-25-11-17-29(18-12-25)23-27-7-3-1-4-8-27)33-22-16-26-13-19-30(20-14-26)24-28-9-5-2-6-10-28/h1-10,15-16,21-22,25-26H,11-14,17-20,23-24H2/q+1/b21-15+,22-16+
InChIKeyLNCDYJNTQLMAOZ-YHARCJFQSA-N
XLogP6.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-hydroxy-oxophosphanium
CID 175036276
3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
CID 11560788
(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
CID 166444954
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723

Frequently Asked Questions

What is the IUPAC name of bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium?
The IUPAC name of bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium (CID 175036275) is bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium.
What is the SMILES notation for bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium?
The canonical SMILES for bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium is O=[P+](O/C=C/C1CCN(Cc2ccccc2)CC1)O/C=C/C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium?
The InChIKey is LNCDYJNTQLMAOZ-YHARCJFQSA-N. The full InChI is InChI=1S/C28H36N2O3P/c31-34(32-21-15-25-11-17-29(18-12-25)23-27-7-3-1-4-8-27)33-22-16-26-13-19-30(20-14-26)24-28-9-5-2-6-10-28/h1-10,15-16,21-22,25-26H,11-14,17-20,23-24H2/q+1/b21-15+,22-16+.
What are the key properties of bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium?
bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium has a molecular weight of 479.58 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium is sourced from PubChem (CID 175036275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).