2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C17H39NO5P+ — CID 134978238

IUPAC2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H38NO5P/c1-5-6-7-8-9-10-11-12-14-21-16-17-23-24(19,20)22-15-13-18(2,3)4/h5-17H2,1-4H3/p+1
InChIKeyNQRWUSXTYYISKJ-UHFFFAOYSA-O
MW368.48 g/mol
LogP3.98
Rot. Bonds17

About 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134978238) has the molecular formula C17H39NO5P+ and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID134978238
Molecular FormulaC17H39NO5P+
Molecular Weight368.48 g/mol
Exact Mass368.26
IUPAC Name2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H38NO5P/c1-5-6-7-8-9-10-11-12-14-21-16-17-23-24(19,20)22-15-13-18(2,3)4/h5-17H2,1-4H3/p+1
InChIKeyNQRWUSXTYYISKJ-UHFFFAOYSA-O
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
CID 91488158
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579

Frequently Asked Questions

What is the IUPAC name of 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 134978238) is 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NQRWUSXTYYISKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38NO5P/c1-5-6-7-8-9-10-11-12-14-21-16-17-23-24(19,20)22-15-13-18(2,3)4/h5-17H2,1-4H3/p+1.
What are the key properties of 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 368.48 g/mol, XLogP of 3.98, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134978238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).