[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate

C27H56NO6P — CID 177486261

IUPAC[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+]1(C)CCCC1)OC
InChIInChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-32-25-27(31-3)26-34-35(29,30)33-24-22-28(2)20-17-18-21-28/h27H,4-26H2,1-3H3/t27-/m1/s1
InChIKeyRZAMRPITWBFKET-HHHXNRCGSA-N
MW521.72 g/mol
LogP6.24
Rot. Bonds25

About [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate

[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate (PubChem CID 177486261) has the molecular formula C27H56NO6P and a molecular weight of 521.72 g/mol. Its IUPAC name is [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
PubChem CID177486261
Molecular FormulaC27H56NO6P
Molecular Weight521.72 g/mol
Exact Mass521.38
IUPAC Name[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+]1(C)CCCC1)OC
InChIInChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-32-25-27(31-3)26-34-35(29,30)33-24-22-28(2)20-17-18-21-28/h27H,4-26H2,1-3H3/t27-/m1/s1
InChIKeyRZAMRPITWBFKET-HHHXNRCGSA-N
XLogP6.24
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275
2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
CID 172880596
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
CID 139628939
dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate?
The IUPAC name of [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate (CID 177486261) is [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate?
The canonical SMILES for [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate is CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+]1(C)CCCC1)OC.
What is the InChIKey of [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate?
The InChIKey is RZAMRPITWBFKET-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-32-25-27(31-3)26-34-35(29,30)33-24-22-28(2)20-17-18-21-28/h27H,4-26H2,1-3H3/t27-/m1/s1.
What are the key properties of [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate?
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate has a molecular weight of 521.72 g/mol, XLogP of 6.24, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate is sourced from PubChem (CID 177486261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).