2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate

C39H66NO5P — CID 45271313

IUPAC2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1.O
InChIInChI=1S/C39H64NO4P.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-43-45(41,42)44-34-30-37-28-31-40(32-29-37,35-38-24-19-17-20-25-38)36-39-26-21-18-22-27-39;/h17-22,24-27,37H,2-16,23,28-36H2,1H3;1H2
InChIKeyRZDLTNGFQSLZHQ-UHFFFAOYSA-N
MW659.93 g/mol
LogP9.94
Rot. Bonds26

About 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate

2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate (PubChem CID 45271313) has the molecular formula C39H66NO5P and a molecular weight of 659.93 g/mol. Its IUPAC name is 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate.

Molecular Properties

Compound Name2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate
PubChem CID45271313
Molecular FormulaC39H66NO5P
Molecular Weight659.93 g/mol
Exact Mass659.47
IUPAC Name2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1.O
InChIInChI=1S/C39H64NO4P.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-43-45(41,42)44-34-30-37-28-31-40(32-29-37,35-38-24-19-17-20-25-38)36-39-26-21-18-22-27-39;/h17-22,24-27,37H,2-16,23,28-36H2,1H3;1H2
InChIKeyRZDLTNGFQSLZHQ-UHFFFAOYSA-N
XLogP9.94
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.93
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate?
The IUPAC name of 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate (CID 45271313) is 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate.
What is the SMILES notation for 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate?
The canonical SMILES for 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1.O.
What is the InChIKey of 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate?
The InChIKey is RZDLTNGFQSLZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64NO4P.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-43-45(41,42)44-34-30-37-28-31-40(32-29-37,35-38-24-19-17-20-25-38)36-39-26-21-18-22-27-39;/h17-22,24-27,37H,2-16,23,28-36H2,1H3;1H2.
What are the key properties of 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate?
2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate has a molecular weight of 659.93 g/mol, XLogP of 9.94, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate is sourced from PubChem (CID 45271313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).