hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate

C23H42NO4P — CID 23641652

IUPAChexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[n+]1ccccc1
InChIInChI=1S/C23H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27-29(25,26)28-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKeyDLXSDYYIIXGXHI-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.96
Rot. Bonds20

About hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate

hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate (PubChem CID 23641652) has the molecular formula C23H42NO4P and a molecular weight of 427.57 g/mol. Its IUPAC name is hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate.

Molecular Properties

Compound Namehexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
PubChem CID23641652
Molecular FormulaC23H42NO4P
Molecular Weight427.57 g/mol
Exact Mass427.29
IUPAC Namehexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[n+]1ccccc1
InChIInChI=1S/C23H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27-29(25,26)28-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKeyDLXSDYYIIXGXHI-UHFFFAOYSA-N
XLogP5.96
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.96
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_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
diicosyl phosphate
CID 21219883
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402
sodium butyl decyl phosphate
CID 174997110

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate?
The IUPAC name of hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate (CID 23641652) is hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate.
What is the SMILES notation for hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate?
The canonical SMILES for hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[n+]1ccccc1.
What is the InChIKey of hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate?
The InChIKey is DLXSDYYIIXGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27-29(25,26)28-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3.
What are the key properties of hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate?
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate has a molecular weight of 427.57 g/mol, XLogP of 5.96, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate is sourced from PubChem (CID 23641652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).