(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate

C26H54NO6P — CID 54092306

IUPAC(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
SMILESCCCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCNC)OC
InChIInChI=1S/C26H54NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(30-3)25-33-34(28,29)32-23-21-27-2/h12-13,26-27H,4-11,14-25H2,1-3H3,(H,28,29)
InChIKeyMUSFLKIARKLZLN-UHFFFAOYSA-N
MW507.69 g/mol
LogP6.80
Rot. Bonds27

About (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate

(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate (PubChem CID 54092306) has the molecular formula C26H54NO6P and a molecular weight of 507.69 g/mol. Its IUPAC name is (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
PubChem CID54092306
Molecular FormulaC26H54NO6P
Molecular Weight507.69 g/mol
Exact Mass507.37
IUPAC Name(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
SMILESCCCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCNC)OC
InChIInChI=1S/C26H54NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(30-3)25-33-34(28,29)32-23-21-27-2/h12-13,26-27H,4-11,14-25H2,1-3H3,(H,28,29)
InChIKeyMUSFLKIARKLZLN-UHFFFAOYSA-N
XLogP6.80
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54514426
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 131820441
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate
CID 131820420
[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate
CID 131820844
[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate
CID 131820229
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131820084

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate?
The IUPAC name of (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate (CID 54092306) is (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate.
What is the SMILES notation for (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate?
The canonical SMILES for (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate is CCCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCNC)OC.
What is the InChIKey of (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate?
The InChIKey is MUSFLKIARKLZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(30-3)25-33-34(28,29)32-23-21-27-2/h12-13,26-27H,4-11,14-25H2,1-3H3,(H,28,29).
What are the key properties of (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate?
(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate has a molecular weight of 507.69 g/mol, XLogP of 6.80, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 54092306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).