(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate

C31H65N2O5P — CID 10099661

IUPAC(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)N1CCCCC1
InChIInChI=1S/C31H65N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-36-29-31(32-24-21-20-22-25-32)30-38-39(34,35)37-28-26-33(2,3)4/h31H,5-30H2,1-4H3
InChIKeyHAOICJLUCHJMKL-UHFFFAOYSA-N
MW576.84 g/mol
LogP7.33
Rot. Bonds27

About (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10099661) has the molecular formula C31H65N2O5P and a molecular weight of 576.84 g/mol. Its IUPAC name is (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10099661
Molecular FormulaC31H65N2O5P
Molecular Weight576.84 g/mol
Exact Mass576.46
IUPAC Name(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)N1CCCCC1
InChIInChI=1S/C31H65N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-36-29-31(32-24-21-20-22-25-32)30-38-39(34,35)37-28-26-33(2,3)4/h31H,5-30H2,1-4H3
InChIKeyHAOICJLUCHJMKL-UHFFFAOYSA-N
XLogP7.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 10099661) is (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)N1CCCCC1.
What is the InChIKey of (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HAOICJLUCHJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-36-29-31(32-24-21-20-22-25-32)30-38-39(34,35)37-28-26-33(2,3)4/h31H,5-30H2,1-4H3.
What are the key properties of (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 576.84 g/mol, XLogP of 7.33, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10099661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).