2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate

C34H70NO7P — CID 173390919

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC.OCCN(CCO)CCO
InChIInChI=1S/C28H55O4P.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h25-28H,3-24H2,1-2H3,(H,29,30);8-10H,1-6H2
InChIKeyQQKFKSXUSUWWNN-UHFFFAOYSA-N
MW635.91 g/mol
LogP9.03
Rot. Bonds32

About 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate

2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate (PubChem CID 173390919) has the molecular formula C34H70NO7P and a molecular weight of 635.91 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
PubChem CID173390919
Molecular FormulaC34H70NO7P
Molecular Weight635.91 g/mol
Exact Mass635.49
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC.OCCN(CCO)CCO
InChIInChI=1S/C28H55O4P.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h25-28H,3-24H2,1-2H3,(H,29,30);8-10H,1-6H2
InChIKeyQQKFKSXUSUWWNN-UHFFFAOYSA-N
XLogP9.03
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.91
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris(tetradec-1-enyl) phosphate
CID 139967616
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
potassium;2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoate
CID 174521265
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate (CID 173390919) is 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate is CCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate?
The InChIKey is QQKFKSXUSUWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55O4P.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h25-28H,3-24H2,1-2H3,(H,29,30);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate?
2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate has a molecular weight of 635.91 g/mol, XLogP of 9.03, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate is sourced from PubChem (CID 173390919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).