2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

C11H25NO6P+ — CID 87400762

IUPAC2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCOC[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C11H24NO6P/c1-5-7-16-10-11(9-13)18-19(14,15)17-8-6-12(2,3)4/h5,11,13H,1,6-10H2,2-4H3/p+1/t11-/m0/s1
InChIKeyIKPLDTFJUNXSJM-NSHDSACASA-O
MW298.30 g/mol
LogP0.39
Rot. Bonds11

About 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87400762) has the molecular formula C11H25NO6P+ and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87400762
Molecular FormulaC11H25NO6P+
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCOC[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C11H24NO6P/c1-5-7-16-10-11(9-13)18-19(14,15)17-8-6-12(2,3)4/h5,11,13H,1,6-10H2,2-4H3/p+1/t11-/m0/s1
InChIKeyIKPLDTFJUNXSJM-NSHDSACASA-O
XLogP0.39
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87170931
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
CID 87501398
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
2-[1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102068318
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59153685

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (CID 87400762) is 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is C=CCOC[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IKPLDTFJUNXSJM-NSHDSACASA-O. The full InChI is InChI=1S/C11H24NO6P/c1-5-7-16-10-11(9-13)18-19(14,15)17-8-6-12(2,3)4/h5,11,13H,1,6-10H2,2-4H3/p+1/t11-/m0/s1.
What are the key properties of 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 298.30 g/mol, XLogP of 0.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87400762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).