azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate

C18H37N2O6P — CID 173337947

IUPACazane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate
SMILESCCCCCCCCC(C)(OCCOc1ccccc1)OP(=O)(O)O.N.N
InChIInChI=1S/C18H31O6P.2H3N/c1-3-4-5-6-7-11-14-18(2,24-25(19,20)21)23-16-15-22-17-12-9-8-10-13-17;;/h8-10,12-13H,3-7,11,14-16H2,1-2H3,(H2,19,20,21);2*1H3
InChIKeyDTKWOAIYXNKXFC-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.98
Rot. Bonds14

About azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate

azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate (PubChem CID 173337947) has the molecular formula C18H37N2O6P and a molecular weight of 408.48 g/mol. Its IUPAC name is azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Nameazane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate
PubChem CID173337947
Molecular FormulaC18H37N2O6P
Molecular Weight408.48 g/mol
Exact Mass408.24
IUPAC Nameazane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate
SMILESCCCCCCCCC(C)(OCCOc1ccccc1)OP(=O)(O)O.N.N
InChIInChI=1S/C18H31O6P.2H3N/c1-3-4-5-6-7-11-14-18(2,24-25(19,20)21)23-16-15-22-17-12-9-8-10-13-17;;/h8-10,12-13H,3-7,11,14-16H2,1-2H3,(H2,19,20,21);2*1H3
InChIKeyDTKWOAIYXNKXFC-UHFFFAOYSA-N
XLogP4.98
TPSA155.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 173264197
CID 173264197
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
pentoxybenzene;undecane
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CID 141202879
2-ethoxy-2-(2-phenoxyethyl)nonanoic acid
CID 151537515
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
azane;pentoxybenzene;sulfuric acid
CID 173020031
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate?
The IUPAC name of azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate (CID 173337947) is azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate.
What is the SMILES notation for azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate?
The canonical SMILES for azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate is CCCCCCCCC(C)(OCCOc1ccccc1)OP(=O)(O)O.N.N.
What is the InChIKey of azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate?
The InChIKey is DTKWOAIYXNKXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O6P.2H3N/c1-3-4-5-6-7-11-14-18(2,24-25(19,20)21)23-16-15-22-17-12-9-8-10-13-17;;/h8-10,12-13H,3-7,11,14-16H2,1-2H3,(H2,19,20,21);2*1H3.
What are the key properties of azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate?
azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate has a molecular weight of 408.48 g/mol, XLogP of 4.98, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(2-phenoxyethoxy)decan-2-yl dihydrogen phosphate is sourced from PubChem (CID 173337947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).