[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C23H50NO6P — CID 88693262

IUPAC[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(CC)OC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](C)OC
InChIInChI=1S/C23H50NO6P/c1-8-10-11-12-13-14-15-16-17-18-22(9-2)29-23(21(3)27-7)30-31(25,26)28-20-19-24(4,5)6/h21-23H,8-20H2,1-7H3/t21-,22?,23?/m0/s1
InChIKeyOLXCTKXNPDADGC-UVKLAMSESA-N
MW467.63 g/mol
LogP5.27
Rot. Bonds21

About [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88693262) has the molecular formula C23H50NO6P and a molecular weight of 467.63 g/mol. Its IUPAC name is [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88693262
Molecular FormulaC23H50NO6P
Molecular Weight467.63 g/mol
Exact Mass467.34
IUPAC Name[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(CC)OC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](C)OC
InChIInChI=1S/C23H50NO6P/c1-8-10-11-12-13-14-15-16-17-18-22(9-2)29-23(21(3)27-7)30-31(25,26)28-20-19-24(4,5)6/h21-23H,8-20H2,1-7H3/t21-,22?,23?/m0/s1
InChIKeyOLXCTKXNPDADGC-UVKLAMSESA-N
XLogP5.27
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24961445
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88693262) is [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC(CC)OC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](C)OC.
What is the InChIKey of [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OLXCTKXNPDADGC-UVKLAMSESA-N. The full InChI is InChI=1S/C23H50NO6P/c1-8-10-11-12-13-14-15-16-17-18-22(9-2)29-23(21(3)27-7)30-31(25,26)28-20-19-24(4,5)6/h21-23H,8-20H2,1-7H3/t21-,22?,23?/m0/s1.
What are the key properties of [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 467.63 g/mol, XLogP of 5.27, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88693262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).