bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate

C48H108N2O14P2 — CID 173403156

IUPACbis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)O.CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C24H51O4P.C12H27O4P.2C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-27-29(25,26)28-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*8-4-1-7(2-5-9)3-6-10/h3-24H2,1-2H3,(H,25,26);2-12H2,1H3,(H2,13,14,15);2*8-10H,1-6H2
InChIKeyCXUHUKJDSFCPGS-UHFFFAOYSA-N
MW999.34 g/mol
LogP9.51
Rot. Bonds48

About bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate

bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate (PubChem CID 173403156) has the molecular formula C48H108N2O14P2 and a molecular weight of 999.34 g/mol. Its IUPAC name is bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
PubChem CID173403156
Molecular FormulaC48H108N2O14P2
Molecular Weight999.34 g/mol
Exact Mass998.73
IUPAC Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)O.CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C24H51O4P.C12H27O4P.2C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-27-29(25,26)28-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*8-4-1-7(2-5-9)3-6-10/h3-24H2,1-2H3,(H,25,26);2-12H2,1H3,(H2,13,14,15);2*8-10H,1-6H2
InChIKeyCXUHUKJDSFCPGS-UHFFFAOYSA-N
XLogP9.51
TPSA250.38 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.34
LogP ≤ 59.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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

7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
pentatriacontyl dihydrogen phosphate
CID 164897229
azane;hexadecyl 2-hydroxyethyl hydrogen phosphate
CID 173341052

Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate?
The IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate (CID 173403156) is bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate.
What is the SMILES notation for bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate?
The canonical SMILES for bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate is CCCCCCCCCCCCOP(=O)(O)O.CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC.OCCN(CCO)CCO.OCCN(CCO)CCO.
What is the InChIKey of bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate?
The InChIKey is CXUHUKJDSFCPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P.C12H27O4P.2C6H15NO3/c1-3-5-7-9-11-13-15-17-19-21-23-27-29(25,26)28-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*8-4-1-7(2-5-9)3-6-10/h3-24H2,1-2H3,(H,25,26);2-12H2,1H3,(H2,13,14,15);2*8-10H,1-6H2.
What are the key properties of bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate?
bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate has a molecular weight of 999.34 g/mol, XLogP of 9.51, 48 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate is sourced from PubChem (CID 173403156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).