2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium

C31H58NO2P2+ — CID 163182594

IUPAC2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium
SMILESO=P(CC1CCCC(CP(=O)(C2CCCCC2)C2CCCCC2)[NH2+]1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H57NO2P2/c33-35(28-16-5-1-6-17-28,29-18-7-2-8-19-29)24-26-14-13-15-27(32-26)25-36(34,30-20-9-3-10-21-30)31-22-11-4-12-23-31/h26-32H,1-25H2/p+1
InChIKeyGJGZXXVJFNSYIC-UHFFFAOYSA-O
MW538.76 g/mol
LogP8.53
Rot. Bonds8

About 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium

2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium (PubChem CID 163182594) has the molecular formula C31H58NO2P2+ and a molecular weight of 538.76 g/mol. Its IUPAC name is 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium.

Molecular Properties

Compound Name2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium
PubChem CID163182594
Molecular FormulaC31H58NO2P2+
Molecular Weight538.76 g/mol
Exact Mass538.39
IUPAC Name2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium
SMILESO=P(CC1CCCC(CP(=O)(C2CCCCC2)C2CCCCC2)[NH2+]1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H57NO2P2/c33-35(28-16-5-1-6-17-28,29-18-7-2-8-19-29)24-26-14-13-15-27(32-26)25-36(34,30-20-9-3-10-21-30)31-22-11-4-12-23-31/h26-32H,1-25H2/p+1
InChIKeyGJGZXXVJFNSYIC-UHFFFAOYSA-O
XLogP8.53
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dicyclopentylphosphorylcyclohexane
CID 177406372
2-N,2-N,4-N,4-N,6-N,6-N-hexakis[di(cyclobutyl)phosphorylmethyl]-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N,6-N,6-N-hexakis[di(cycloheptyl)phosphorylmethyl]-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(dicyclopropylphosphorylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 164950213
di(cyclooctyl)phosphinic acid
CID 15243623
2-(dicyclohexylphosphorylmethyl)phenol
CID 164901340
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine
CID 118585052
tricyclo[5.5.0.02,6]dodecane
CID 578151
cyclohexyl-N-[cyclohexyl(hydroxy)phosphoryl]phosphonamidic acid
CID 87473548
[ethyl(methoxy)phosphoryl]cyclohexane
CID 66729718
sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate
CID 129318076
cyclohexylmethylphosphonic acid;hydrate
CID 70153007
[ethoxy(ethyl)phosphoryl]cyclohexane
CID 66729675

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium?
The IUPAC name of 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium (CID 163182594) is 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium.
What is the SMILES notation for 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium?
The canonical SMILES for 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium is O=P(CC1CCCC(CP(=O)(C2CCCCC2)C2CCCCC2)[NH2+]1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium?
The InChIKey is GJGZXXVJFNSYIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H57NO2P2/c33-35(28-16-5-1-6-17-28,29-18-7-2-8-19-29)24-26-14-13-15-27(32-26)25-36(34,30-20-9-3-10-21-30)31-22-11-4-12-23-31/h26-32H,1-25H2/p+1.
What are the key properties of 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium?
2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium has a molecular weight of 538.76 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dicyclohexylphosphorylmethyl)piperidin-1-ium is sourced from PubChem (CID 163182594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).