N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide

C115H229N4O12P3 — CID 161494226

IUPACN,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide
SMILESC#CP.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP(=O)(O)OCCC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP1(=O)OCCO1)NC(=O)CCCCCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C38H76NO5P.C37H72NO5P.C35H69NO2.C3H9N.C2H3P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(4)37(35-44-45(41,42)43-34-7-3)39-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(3)36(34-43-44(40)41-32-33-42-44)38-37(39)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3;1-2-3/h30,32,36-37H,5-29,31,33-35H2,1-4H3,(H,39,40)(H,41,42);28,30,35-36H,4-27,29,31-34H2,1-3H3,(H,38,39);28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38);1-3H3;1H,3H2/b32-30+;2*30-28+;;/t36-,37+;35-,36+;33-,34+;;/m111../s1
InChIKeyWFZKKGXLKLYBAD-CZHQCJPNSA-N
MW1953.03 g/mol
LogP35.88
Rot. Bonds97

About N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide

N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide (PubChem CID 161494226) has the molecular formula C115H229N4O12P3 and a molecular weight of 1953.03 g/mol. Its IUPAC name is N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide
PubChem CID161494226
Molecular FormulaC115H229N4O12P3
Molecular Weight1953.03 g/mol
Exact Mass1951.66
IUPAC NameN,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide
SMILESC#CP.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP(=O)(O)OCCC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP1(=O)OCCO1)NC(=O)CCCCCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C38H76NO5P.C37H72NO5P.C35H69NO2.C3H9N.C2H3P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(4)37(35-44-45(41,42)43-34-7-3)39-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(3)36(34-43-44(40)41-32-33-42-44)38-37(39)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3;1-2-3/h30,32,36-37H,5-29,31,33-35H2,1-4H3,(H,39,40)(H,41,42);28,30,35-36H,4-27,29,31-34H2,1-3H3,(H,38,39);28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38);1-3H3;1H,3H2/b32-30+;2*30-28+;;/t36-,37+;35-,36+;33-,34+;;/m111../s1
InChIKeyWFZKKGXLKLYBAD-CZHQCJPNSA-N
XLogP35.88
TPSA211.29 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds97
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.03
LogP ≤ 535.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide with MolForge

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Related Compounds

sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate
CID 159805687
N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
CID 130252091
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
2-aminoethyl [(E)-2-(docosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165327909
2-aminoethyl [(E)-2-(dodecanoylamino)-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165250820
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
CID 165182755
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide?
The IUPAC name of N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide (CID 161494226) is N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide is C#CP.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP(=O)(O)OCCC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@@H](C)[C@H](COP1(=O)OCCO1)NC(=O)CCCCCCCCCCCCCCC.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide?
The InChIKey is WFZKKGXLKLYBAD-CZHQCJPNSA-N. The full InChI is InChI=1S/C38H76NO5P.C37H72NO5P.C35H69NO2.C3H9N.C2H3P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(4)37(35-44-45(41,42)43-34-7-3)39-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(3)36(34-43-44(40)41-32-33-42-44)38-37(39)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3;1-2-3/h30,32,36-37H,5-29,31,33-35H2,1-4H3,(H,39,40)(H,41,42);28,30,35-36H,4-27,29,31-34H2,1-3H3,(H,38,39);28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38);1-3H3;1H,3H2/b32-30+;2*30-28+;;/t36-,37+;35-,36+;33-,34+;;/m111../s1.
What are the key properties of N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide?
N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide has a molecular weight of 1953.03 g/mol, XLogP of 35.88, 97 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 161494226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).