[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate

C25H53N2O5P — CID 126678713

IUPAC[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate
SMILESC=P(OC)(OCCN(C)C)OCC(N)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H53N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-22-24(26)23-32-33(5,29-4)31-21-20-27(2)3/h24H,5-23,26H2,1-4H3
InChIKeyDAVKUFDDPDJKFO-UHFFFAOYSA-N
MW492.68 g/mol
LogP5.77
Rot. Bonds24

About [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate

[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate (PubChem CID 126678713) has the molecular formula C25H53N2O5P and a molecular weight of 492.68 g/mol. Its IUPAC name is [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate
PubChem CID126678713
Molecular FormulaC25H53N2O5P
Molecular Weight492.68 g/mol
Exact Mass492.37
IUPAC Name[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate
SMILESC=P(OC)(OCCN(C)C)OCC(N)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H53N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-22-24(26)23-32-33(5,29-4)31-21-20-27(2)3/h24H,5-23,26H2,1-4H3
InChIKeyDAVKUFDDPDJKFO-UHFFFAOYSA-N
XLogP5.77
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate
CID 174287094
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
CID 101048334
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2,2-diaminoethyl octadecanoate
CID 57048039
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131820980

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate?
The IUPAC name of [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate (CID 126678713) is [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate.
What is the SMILES notation for [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate?
The canonical SMILES for [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate is C=P(OC)(OCCN(C)C)OCC(N)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate?
The InChIKey is DAVKUFDDPDJKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-22-24(26)23-32-33(5,29-4)31-21-20-27(2)3/h24H,5-23,26H2,1-4H3.
What are the key properties of [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate?
[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate has a molecular weight of 492.68 g/mol, XLogP of 5.77, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 126678713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).