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

C27H49NO5P+ — CID 58922905

IUPAC2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen 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/p+1
InChIKeyOLVRGHXVAYMABI-UHFFFAOYSA-O
MW498.67 g/mol
LogP7.60
Rot. Bonds23

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

2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate (PubChem CID 58922905) has the molecular formula C27H49NO5P+ and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate.

Molecular Properties

Compound Name2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate
PubChem CID58922905
Molecular FormulaC27H49NO5P+
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen 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/p+1
InChIKeyOLVRGHXVAYMABI-UHFFFAOYSA-O
XLogP7.60
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 phosphate
CID 58922904
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
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
dioctyl hydrogen phosphate;zinc
CID 20743274
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate?
The IUPAC name of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate (CID 58922905) is 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate.
What is the SMILES notation for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate?
The canonical SMILES for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen 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 hydrogen phosphate?
The InChIKey is OLVRGHXVAYMABI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate?
2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate has a molecular weight of 498.67 g/mol, XLogP of 7.60, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate is sourced from PubChem (CID 58922905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).