2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate

C25H55NO8P+ — CID 174943571

IUPAC2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CO)OP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C20H41O7P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-18-19(17-21)27-28(23,24)25;1-6(2,3)4-5-7/h19,21H,2-18H2,1H3,(H2,23,24,25);7H,4-5H2,1-3H3/q;+1
InChIKeyBQXMCHGNLREBHX-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.56
Rot. Bonds22

About 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate

2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate (PubChem CID 174943571) has the molecular formula C25H55NO8P+ and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate
PubChem CID174943571
Molecular FormulaC25H55NO8P+
Molecular Weight528.69 g/mol
Exact Mass528.37
IUPAC Name2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CO)OP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C20H41O7P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-18-19(17-21)27-28(23,24)25;1-6(2,3)4-5-7/h19,21H,2-18H2,1H3,(H2,23,24,25);7H,4-5H2,1-3H3/q;+1
InChIKeyBQXMCHGNLREBHX-UHFFFAOYSA-N
XLogP4.56
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.56
H-Bond Donors ≤ 54
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

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium
CID 87935618
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589478
2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid
CID 174467444
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
CID 53478055
(1-hydroxy-3-octanoyloxypropan-2-yl) hexadecanoate
CID 54561107
[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
CID 102241537
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate (CID 174943571) is 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(CO)OP(=O)(O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate?
The InChIKey is BQXMCHGNLREBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O7P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-18-19(17-21)27-28(23,24)25;1-6(2,3)4-5-7/h19,21H,2-18H2,1H3,(H2,23,24,25);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate?
2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate has a molecular weight of 528.69 g/mol, XLogP of 4.56, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate is sourced from PubChem (CID 174943571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).