2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate

C27H57NO4P+ — CID 45273067

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C27H56NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31-33(29,30)32-27-25-28(2)23-20-19-21-24-28/h3-27H2,1-2H3/p+1
InChIKeyRYVXHKUXIMZIIN-UHFFFAOYSA-O
MW490.73 g/mol
LogP8.40
Rot. Bonds23

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate

2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate (PubChem CID 45273067) has the molecular formula C27H57NO4P+ and a molecular weight of 490.73 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
PubChem CID45273067
Molecular FormulaC27H57NO4P+
Molecular Weight490.73 g/mol
Exact Mass490.40
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C27H56NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31-33(29,30)32-27-25-28(2)23-20-19-21-24-28/h3-27H2,1-2H3/p+1
InChIKeyRYVXHKUXIMZIIN-UHFFFAOYSA-O
XLogP8.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471
[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
CID 139628939
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 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate (CID 45273067) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+]1(C)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate?
The InChIKey is RYVXHKUXIMZIIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31-33(29,30)32-27-25-28(2)23-20-19-21-24-28/h3-27H2,1-2H3/p+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate has a molecular weight of 490.73 g/mol, XLogP of 8.40, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate is sourced from PubChem (CID 45273067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).