2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium

C23H51NO4P+ — CID 174758014

IUPAC2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(C)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H50NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)28-29(25,26)27-22-21-24(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyOMHNTGQFTZBBJO-UHFFFAOYSA-O
MW436.64 g/mol
LogP7.09
Rot. Bonds21

About 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 174758014) has the molecular formula C23H51NO4P+ and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID174758014
Molecular FormulaC23H51NO4P+
Molecular Weight436.64 g/mol
Exact Mass436.36
IUPAC Name2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(C)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H50NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)28-29(25,26)27-22-21-24(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyOMHNTGQFTZBBJO-UHFFFAOYSA-O
XLogP7.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
decan-2-yl fluoro hydrogen phosphate
CID 175171865
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 54074824
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium (CID 174758014) is 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(C)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OMHNTGQFTZBBJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H50NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)28-29(25,26)27-22-21-24(3,4)5/h23H,6-22H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 436.64 g/mol, XLogP of 7.09, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 174758014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).