2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C12H29NO8P+ — CID 175227591

IUPAC2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)O
InChIInChI=1S/C12H28NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h10-12,14-15H,6-9H2,1-5H3/p+1
InChIKeyBABHKJYUQXEXRA-UHFFFAOYSA-O
MW346.34 g/mol
LogP-0.10
Rot. Bonds12

About 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175227591) has the molecular formula C12H29NO8P+ and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID175227591
Molecular FormulaC12H29NO8P+
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)O
InChIInChI=1S/C12H28NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h10-12,14-15H,6-9H2,1-5H3/p+1
InChIKeyBABHKJYUQXEXRA-UHFFFAOYSA-O
XLogP-0.10
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 54074824
2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123755404
2-[hydroxy-[3-methoxy-2-(5-methoxy-5-oxopentoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163563258
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
2-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175227591) is 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)O.
What is the InChIKey of 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BABHKJYUQXEXRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h10-12,14-15H,6-9H2,1-5H3/p+1.
What are the key properties of 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 346.34 g/mol, XLogP of -0.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).