octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate

C26H54NO4P — CID 143491119

IUPACoctadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCN(CCC)CC1
InChIInChI=1S/C26H54NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-30-32(28,29)31-26-20-23-27(22-4-2)24-21-26/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyNYXQRLWOZCUIKE-UHFFFAOYSA-N
MW475.70 g/mol
LogP8.26
Rot. Bonds22

About octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate

octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate (PubChem CID 143491119) has the molecular formula C26H54NO4P and a molecular weight of 475.70 g/mol. Its IUPAC name is octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate.

Molecular Properties

Compound Nameoctadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
PubChem CID143491119
Molecular FormulaC26H54NO4P
Molecular Weight475.70 g/mol
Exact Mass475.38
IUPAC Nameoctadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCN(CCC)CC1
InChIInChI=1S/C26H54NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-30-32(28,29)31-26-20-23-27(22-4-2)24-21-26/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyNYXQRLWOZCUIKE-UHFFFAOYSA-N
XLogP8.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl nonyl hydrogen phosphate
CID 163645473
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CID 45268816
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexyl nonyl hydrogen phosphate
CID 23169649
CID 11656837
CID 11656837
dioctyl hydrogen phosphate;zinc
CID 20743274
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate?
The IUPAC name of octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate (CID 143491119) is octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate.
What is the SMILES notation for octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate?
The canonical SMILES for octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCN(CCC)CC1.
What is the InChIKey of octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate?
The InChIKey is NYXQRLWOZCUIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-30-32(28,29)31-26-20-23-27(22-4-2)24-21-26/h26H,3-25H2,1-2H3,(H,28,29).
What are the key properties of octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate?
octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate has a molecular weight of 475.70 g/mol, XLogP of 8.26, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate is sourced from PubChem (CID 143491119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).