2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium

C20H45NO4P+ — CID 14856205

IUPAC2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H44NO4P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-16-24-26(22,23)25-17-15-21(5,6)7/h18-20H,8-17H2,1-7H3/p+1
InChIKeyINUZICJGAXXMEY-UHFFFAOYSA-O
MW394.56 g/mol
LogP5.49
Rot. Bonds16

About 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 14856205) has the molecular formula C20H45NO4P+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID14856205
Molecular FormulaC20H45NO4P+
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Name2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H44NO4P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-16-24-26(22,23)25-17-15-21(5,6)7/h18-20H,8-17H2,1-7H3/p+1
InChIKeyINUZICJGAXXMEY-UHFFFAOYSA-O
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 125121088
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727317
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175045939
[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
CID 138393309
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium (CID 14856205) is 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium is CC(C)CCCC(C)CCCC(C)CCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is INUZICJGAXXMEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H44NO4P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-16-24-26(22,23)25-17-15-21(5,6)7/h18-20H,8-17H2,1-7H3/p+1.
What are the key properties of 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 394.56 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 14856205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).