3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium

C24H53NO4P+ — CID 58922759

IUPAC3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C
InChIInChI=1S/C24H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-21-22-25(2,3)4/h5-24H2,1-4H3/p+1
InChIKeyMANMZYGUNYFJRP-UHFFFAOYSA-O
MW450.67 g/mol
LogP7.48
Rot. Bonds23

About 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium (PubChem CID 58922759) has the molecular formula C24H53NO4P+ and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
PubChem CID58922759
Molecular FormulaC24H53NO4P+
Molecular Weight450.67 g/mol
Exact Mass450.37
IUPAC Name3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C
InChIInChI=1S/C24H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-21-22-25(2,3)4/h5-24H2,1-4H3/p+1
InChIKeyMANMZYGUNYFJRP-UHFFFAOYSA-O
XLogP7.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.48
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

3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium (CID 58922759) is 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium?
The InChIKey is MANMZYGUNYFJRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-21-22-25(2,3)4/h5-24H2,1-4H3/p+1.
What are the key properties of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium?
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium has a molecular weight of 450.67 g/mol, XLogP of 7.48, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium is sourced from PubChem (CID 58922759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).