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

C22H33NO6P+ — CID 175436489

IUPAC2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCc1ccccc1OCC(COP(=O)(O)OCC[N+](C)(C)C)Oc1ccccc1C
InChIInChI=1S/C22H32NO6P/c1-18-10-6-8-12-21(18)26-16-20(29-22-13-9-7-11-19(22)2)17-28-30(24,25)27-15-14-23(3,4)5/h6-13,20H,14-17H2,1-5H3/p+1
InChIKeyXNPAXWBIGCMPPY-UHFFFAOYSA-O
MW438.48 g/mol
LogP3.97
Rot. Bonds12

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

2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175436489) has the molecular formula C22H33NO6P+ and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID175436489
Molecular FormulaC22H33NO6P+
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCc1ccccc1OCC(COP(=O)(O)OCC[N+](C)(C)C)Oc1ccccc1C
InChIInChI=1S/C22H32NO6P/c1-18-10-6-8-12-21(18)26-16-20(29-22-13-9-7-11-19(22)2)17-28-30(24,25)27-15-14-23(3,4)5/h6-13,20H,14-17H2,1-5H3/p+1
InChIKeyXNPAXWBIGCMPPY-UHFFFAOYSA-O
XLogP3.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
2-[(2-aminophenoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 19380802
2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 14482113
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123755404
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[[2-[(2S)-2-aminopropanoyl]oxy-3-[1,3-bis(4-phenylbutanoyloxy)propan-2-yloxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71610629
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 88691775
N-(1-hydroxy-3-methoxypropan-2-yl)-2-(2-methylphenoxy)acetamide
CID 114078989
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175436489) is 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is Cc1ccccc1OCC(COP(=O)(O)OCC[N+](C)(C)C)Oc1ccccc1C.
What is the InChIKey of 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XNPAXWBIGCMPPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32NO6P/c1-18-10-6-8-12-21(18)26-16-20(29-22-13-9-7-11-19(22)2)17-28-30(24,25)27-15-14-23(3,4)5/h6-13,20H,14-17H2,1-5H3/p+1.
What are the key properties of 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 438.48 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175436489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).