2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid

C32H72NO9P — CID 174996961

IUPAC2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid
SMILESCCCCC(CC)COCC(CC)CCCC.CCCCCCCCCCCCN(OCCO)OCCO.O=P(O)(O)O
InChIInChI=1S/C16H35NO4.C16H34O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-17(20-15-13-18)21-16-14-19;1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h18-19H,2-16H2,1H3;15-16H,5-14H2,1-4H3;(H3,1,2,3,4)
InChIKeyWEQDXNXGXBOFCW-UHFFFAOYSA-N
MW645.90 g/mol
LogP7.56
Rot. Bonds29

About 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid

2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid (PubChem CID 174996961) has the molecular formula C32H72NO9P and a molecular weight of 645.90 g/mol. Its IUPAC name is 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid.

Molecular Properties

Compound Name2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid
PubChem CID174996961
Molecular FormulaC32H72NO9P
Molecular Weight645.90 g/mol
Exact Mass645.49
IUPAC Name2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid
SMILESCCCCC(CC)COCC(CC)CCCC.CCCCCCCCCCCCN(OCCO)OCCO.O=P(O)(O)O
InChIInChI=1S/C16H35NO4.C16H34O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-17(20-15-13-18)21-16-14-19;1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h18-19H,2-16H2,1H3;15-16H,5-14H2,1-4H3;(H3,1,2,3,4)
InChIKeyWEQDXNXGXBOFCW-UHFFFAOYSA-N
XLogP7.56
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;2-propylheptyl dihydrogen phosphate
CID 174994813
2-[2-hydroxyethoxy(nonadecyl)amino]oxyethanol
CID 87327457
2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 139033189
2-[2-ethylhexyl(2-hydroxyethoxy)amino]oxyethanol
CID 87223542
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-[2-hydroxyethoxy(pentadecyl)amino]oxyethanol;octadecanoic acid
CID 90146048
2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 174704040
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid?
The IUPAC name of 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid (CID 174996961) is 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid.
What is the SMILES notation for 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid?
The canonical SMILES for 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid is CCCCC(CC)COCC(CC)CCCC.CCCCCCCCCCCCN(OCCO)OCCO.O=P(O)(O)O.
What is the InChIKey of 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid?
The InChIKey is WEQDXNXGXBOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO4.C16H34O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-17(20-15-13-18)21-16-14-19;1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;1-5(2,3)4/h18-19H,2-16H2,1H3;15-16H,5-14H2,1-4H3;(H3,1,2,3,4).
What are the key properties of 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid?
2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid has a molecular weight of 645.90 g/mol, XLogP of 7.56, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid is sourced from PubChem (CID 174996961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).