2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene

C23H50N2O5P- — CID 91294432

IUPAC2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene
SMILESC/C=C/CCCCCCCCCCCCC.CNC(O)COP(=O)([O-])OCCN(C)C
InChIInChI=1S/C16H32.C7H19N2O5P/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-8-7(10)6-14-15(11,12)13-5-4-9(2)3/h3,5H,4,6-16H2,1-2H3;7-8,10H,4-6H2,1-3H3,(H,11,12)/p-1/b5-3+;
InChIKeyBWBLRZAPXLNSCM-WGCWOXMQSA-M
MW465.64 g/mol
LogP4.85
Rot. Bonds20

About 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene

2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene (PubChem CID 91294432) has the molecular formula C23H50N2O5P- and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene.

Molecular Properties

Compound Name2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene
PubChem CID91294432
Molecular FormulaC23H50N2O5P-
Molecular Weight465.64 g/mol
Exact Mass465.35
IUPAC Name2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene
SMILESC/C=C/CCCCCCCCCCCCC.CNC(O)COP(=O)([O-])OCCN(C)C
InChIInChI=1S/C16H32.C7H19N2O5P/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-8-7(10)6-14-15(11,12)13-5-4-9(2)3/h3,5H,4,6-16H2,1-2H3;7-8,10H,4-6H2,1-3H3,(H,11,12)/p-1/b5-3+;
InChIKeyBWBLRZAPXLNSCM-WGCWOXMQSA-M
XLogP4.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
CID 101048334
2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate
CID 168800483
2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
CID 171042162
[(2R)-2,3-dihydroxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
CID 91666406
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138184187
2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
CID 58630937
2-azaniumylethyl [(2R)-2-hydroxy-3-tetradec-7-enoyloxypropyl] phosphate
CID 146037144
2-azaniumylethyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 58177709
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134079
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299275

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene?
The IUPAC name of 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene (CID 91294432) is 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene.
What is the SMILES notation for 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene?
The canonical SMILES for 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene is C/C=C/CCCCCCCCCCCCC.CNC(O)COP(=O)([O-])OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene?
The InChIKey is BWBLRZAPXLNSCM-WGCWOXMQSA-M. The full InChI is InChI=1S/C16H32.C7H19N2O5P/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-8-7(10)6-14-15(11,12)13-5-4-9(2)3/h3,5H,4,6-16H2,1-2H3;7-8,10H,4-6H2,1-3H3,(H,11,12)/p-1/b5-3+;.
What are the key properties of 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene?
2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene has a molecular weight of 465.64 g/mol, XLogP of 4.85, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl [2-hydroxy-2-(methylamino)ethyl] phosphate;(E)-hexadec-2-ene is sourced from PubChem (CID 91294432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).