(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium

C20H45NO5P+ — CID 88710914

IUPAC(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCOCCCC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C20H44NO5P/c1-5-6-7-8-9-10-11-12-13-14-17-25-18-15-16-20(21(2,3)4)19-26-27(22,23)24/h20H,5-19H2,1-4H3,(H-,22,23,24)/p+1
InChIKeyMJPYDEPXWOZXRM-UHFFFAOYSA-O
MW410.56 g/mol
LogP4.89
Rot. Bonds19

About (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium

(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium (PubChem CID 88710914) has the molecular formula C20H45NO5P+ and a molecular weight of 410.56 g/mol. Its IUPAC name is (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
PubChem CID88710914
Molecular FormulaC20H45NO5P+
Molecular Weight410.56 g/mol
Exact Mass410.30
IUPAC Name(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCOCCCC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C20H44NO5P/c1-5-6-7-8-9-10-11-12-13-14-17-25-18-15-16-20(21(2,3)4)19-26-27(22,23)24/h20H,5-19H2,1-4H3,(H-,22,23,24)/p+1
InChIKeyMJPYDEPXWOZXRM-UHFFFAOYSA-O
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
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

[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium
CID 88693320
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775

Frequently Asked Questions

What is the IUPAC name of (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The IUPAC name of (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium (CID 88710914) is (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium.
What is the SMILES notation for (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The canonical SMILES for (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium is CCCCCCCCCCCCOCCCC(COP(=O)(O)O)[N+](C)(C)C.
What is the InChIKey of (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The InChIKey is MJPYDEPXWOZXRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H44NO5P/c1-5-6-7-8-9-10-11-12-13-14-17-25-18-15-16-20(21(2,3)4)19-26-27(22,23)24/h20H,5-19H2,1-4H3,(H-,22,23,24)/p+1.
What are the key properties of (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium has a molecular weight of 410.56 g/mol, XLogP of 4.89, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium is sourced from PubChem (CID 88710914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).