trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate

C28H54Na3O7P — CID 69493227

IUPACtrisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate
SMILESCCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H54O3.3Na.H3O4P/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;;;;1-5(2,3)4/h25-28H,3-24H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyAYXQOCFJXIJMEI-UHFFFAOYSA-K
MW602.68 g/mol
LogP-3.43
Rot. Bonds22

About trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate

trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate (PubChem CID 69493227) has the molecular formula C28H54Na3O7P and a molecular weight of 602.68 g/mol. Its IUPAC name is trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate.

Molecular Properties

Compound Nametrisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate
PubChem CID69493227
Molecular FormulaC28H54Na3O7P
Molecular Weight602.68 g/mol
Exact Mass602.33
IUPAC Nametrisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate
SMILESCCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H54O3.3Na.H3O4P/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;;;;1-5(2,3)4/h25-28H,3-24H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyAYXQOCFJXIJMEI-UHFFFAOYSA-K
XLogP-3.43
TPSA113.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid
CID 66820864
2-[4-[1-(oxetan-2-yl)nonan-4-yloxy]nonyl]oxetane
CID 66633096
2-[7-[11-(oxetan-2-yl)undecan-5-yloxy]undecyl]oxetane
CID 66633515
2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
CID 66589278
1-(oxetan-2-yl)heptadecan-4-amine
CID 67766424
2-octadecyloxetane
CID 168986267
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
2-(9-ethylpentadecyl)oxetane
CID 173032138
1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
CID 98506341
4-icosan-4-yloxyicosane
CID 87313284
1-(oxan-2-yl)nonan-3-amine
CID 115833397

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate?
The IUPAC name of trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate (CID 69493227) is trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate.
What is the SMILES notation for trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate?
The canonical SMILES for trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate is CCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate?
The InChIKey is AYXQOCFJXIJMEI-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H54O3.3Na.H3O4P/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;;;;1-5(2,3)4/h25-28H,3-24H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate?
trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate has a molecular weight of 602.68 g/mol, XLogP of -3.43, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate is sourced from PubChem (CID 69493227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).