2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C14H33NO6P+ — CID 90795347

IUPAC2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(13(17)12-16)21-22(18,19)20-11-10-15(2,3)4/h13-14,16-17H,5-12H2,1-4H3/p+1/t13-,14?/m0/s1
InChIKeyHWTUSXNZOYUQQP-LSLKUGRBSA-O
MW342.39 g/mol
LogP1.52
Rot. Bonds13

About 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 90795347) has the molecular formula C14H33NO6P+ and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID90795347
Molecular FormulaC14H33NO6P+
Molecular Weight342.39 g/mol
Exact Mass342.20
IUPAC Name2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(13(17)12-16)21-22(18,19)20-11-10-15(2,3)4/h13-14,16-17H,5-12H2,1-4H3/p+1/t13-,14?/m0/s1
InChIKeyHWTUSXNZOYUQQP-LSLKUGRBSA-O
XLogP1.52
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123980865
2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 88540158
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71777233
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 54074824
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy-[3-hydroxy-2-(tetratetracontanoylamino)hexatriacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502021

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 90795347) is 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HWTUSXNZOYUQQP-LSLKUGRBSA-O. The full InChI is InChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(13(17)12-16)21-22(18,19)20-11-10-15(2,3)4/h13-14,16-17H,5-12H2,1-4H3/p+1/t13-,14?/m0/s1.
What are the key properties of 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 342.39 g/mol, XLogP of 1.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90795347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).