diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol

C33H72NO5P — CID 87981074

IUPACdiethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CCO.CCOP(=O)(O)OCC
InChIInChI=1S/C29H61NO.C4H11O4P/c1-4-6-8-10-12-14-16-18-20-22-24-26-29(30(3)27-28-31)25-23-21-19-17-15-13-11-9-7-5-2;1-3-7-9(5,6)8-4-2/h29,31H,4-28H2,1-3H3;3-4H2,1-2H3,(H,5,6)
InChIKeyUOOQKNQYQMZJNZ-UHFFFAOYSA-N
MW593.92 g/mol
LogP10.45
Rot. Bonds30

About diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol

diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol (PubChem CID 87981074) has the molecular formula C33H72NO5P and a molecular weight of 593.92 g/mol. Its IUPAC name is diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol.

Molecular Properties

Compound Namediethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol
PubChem CID87981074
Molecular FormulaC33H72NO5P
Molecular Weight593.92 g/mol
Exact Mass593.51
IUPAC Namediethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CCO.CCOP(=O)(O)OCC
InChIInChI=1S/C29H61NO.C4H11O4P/c1-4-6-8-10-12-14-16-18-20-22-24-26-29(30(3)27-28-31)25-23-21-19-17-15-13-11-9-7-5-2;1-3-7-9(5,6)8-4-2/h29,31H,4-28H2,1-3H3;3-4H2,1-2H3,(H,5,6)
InChIKeyUOOQKNQYQMZJNZ-UHFFFAOYSA-N
XLogP10.45
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.92
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[hexacosan-13-yl(methyl)amino]ethanol
CID 87981075
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)
CID 91224347
1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
CID 87440286
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate
CID 146638774
bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
CID 173403156
2-N-(2-methoxyethyl)-2-N-methyloctane-1,2-diamine
CID 61427745
2-[decan-4-yl(2-hydroxyethyl)amino]ethanol
CID 169095504
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol?
The IUPAC name of diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol (CID 87981074) is diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol.
What is the SMILES notation for diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol?
The canonical SMILES for diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol is CCCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CCO.CCOP(=O)(O)OCC.
What is the InChIKey of diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol?
The InChIKey is UOOQKNQYQMZJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO.C4H11O4P/c1-4-6-8-10-12-14-16-18-20-22-24-26-29(30(3)27-28-31)25-23-21-19-17-15-13-11-9-7-5-2;1-3-7-9(5,6)8-4-2/h29,31H,4-28H2,1-3H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol?
diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol has a molecular weight of 593.92 g/mol, XLogP of 10.45, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol is sourced from PubChem (CID 87981074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).