2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate

C27H48NO5P — CID 58922904

IUPAC2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate
SMILESC=C(OCC)c1ccc[n+](CCOP(=O)([O-])OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C27H48NO5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-34(29,30)33-24-22-28-21-19-20-27(25-28)26(3)31-5-2/h19-21,25H,3-18,22-24H2,1-2H3
InChIKeyOLVRGHXVAYMABI-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.96
Rot. Bonds23

About 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate

2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate (PubChem CID 58922904) has the molecular formula C27H48NO5P and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate.

Molecular Properties

Compound Name2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate
PubChem CID58922904
Molecular FormulaC27H48NO5P
Molecular Weight497.66 g/mol
Exact Mass497.33
IUPAC Name2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate
SMILESC=C(OCC)c1ccc[n+](CCOP(=O)([O-])OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C27H48NO5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-34(29,30)33-24-22-28-21-19-20-27(25-28)26(3)31-5-2/h19-21,25H,3-18,22-24H2,1-2H3
InChIKeyOLVRGHXVAYMABI-UHFFFAOYSA-N
XLogP6.96
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate
CID 58922905
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
diicosyl phosphate
CID 21219883
2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate
CID 70468686
ethyl hexyl phosphate
CID 22057005
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate?
The IUPAC name of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate (CID 58922904) is 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate.
What is the SMILES notation for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate?
The canonical SMILES for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate is C=C(OCC)c1ccc[n+](CCOP(=O)([O-])OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate?
The InChIKey is OLVRGHXVAYMABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48NO5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-34(29,30)33-24-22-28-21-19-20-27(25-28)26(3)31-5-2/h19-21,25H,3-18,22-24H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate?
2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate has a molecular weight of 497.66 g/mol, XLogP of 6.96, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl phosphate is sourced from PubChem (CID 58922904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).