benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium

C23H31ClN2OP+ — CID 162095178

IUPACbenzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium
SMILESClc1ccc(O[P+](Cc2ccccc2)(N2CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C23H31ClN2OP/c24-22-12-14-23(15-13-22)27-28(25-16-6-2-7-17-25,26-18-8-3-9-19-26)20-21-10-4-1-5-11-21/h1,4-5,10-15H,2-3,6-9,16-20H2/q+1
InChIKeyVHKQEMOFXJKOQX-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.65
Rot. Bonds6

About benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium

benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium (PubChem CID 162095178) has the molecular formula C23H31ClN2OP+ and a molecular weight of 417.94 g/mol. Its IUPAC name is benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium.

Molecular Properties

Compound Namebenzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium
PubChem CID162095178
Molecular FormulaC23H31ClN2OP+
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Namebenzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium
SMILESClc1ccc(O[P+](Cc2ccccc2)(N2CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C23H31ClN2OP/c24-22-12-14-23(15-13-22)27-28(25-16-6-2-7-17-25,26-18-8-3-9-19-26)20-21-10-4-1-5-11-21/h1,4-5,10-15H,2-3,6-9,16-20H2/q+1
InChIKeyVHKQEMOFXJKOQX-UHFFFAOYSA-N
XLogP6.65
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium?
The IUPAC name of benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium (CID 162095178) is benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium.
What is the SMILES notation for benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium?
The canonical SMILES for benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium is Clc1ccc(O[P+](Cc2ccccc2)(N2CCCCC2)N2CCCCC2)cc1.
What is the InChIKey of benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium?
The InChIKey is VHKQEMOFXJKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2OP/c24-22-12-14-23(15-13-22)27-28(25-16-6-2-7-17-25,26-18-8-3-9-19-26)20-21-10-4-1-5-11-21/h1,4-5,10-15H,2-3,6-9,16-20H2/q+1.
What are the key properties of benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium?
benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium has a molecular weight of 417.94 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium is sourced from PubChem (CID 162095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).