[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate

C26H56NO6P — CID 54514426

IUPAC[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
SMILESCNCCOP(=O)(O)OCC(COCCCCCCC(C)CCCC(C)CCCC(C)C)OC
InChIInChI=1S/C26H56NO6P/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-7-8-10-19-31-21-26(30-6)22-33-34(28,29)32-20-18-27-5/h23-27H,7-22H2,1-6H3,(H,28,29)
InChIKeyYLKLPHXKQYGMMC-UHFFFAOYSA-N
MW509.71 g/mol
LogP6.59
Rot. Bonds25

About [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate

[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate (PubChem CID 54514426) has the molecular formula C26H56NO6P and a molecular weight of 509.71 g/mol. Its IUPAC name is [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
PubChem CID54514426
Molecular FormulaC26H56NO6P
Molecular Weight509.71 g/mol
Exact Mass509.38
IUPAC Name[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
SMILESCNCCOP(=O)(O)OCC(COCCCCCCC(C)CCCC(C)CCCC(C)C)OC
InChIInChI=1S/C26H56NO6P/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-7-8-10-19-31-21-26(30-6)22-33-34(28,29)32-20-18-27-5/h23-27H,7-22H2,1-6H3,(H,28,29)
InChIKeyYLKLPHXKQYGMMC-UHFFFAOYSA-N
XLogP6.59
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate
CID 139291746
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54338499

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The IUPAC name of [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate (CID 54514426) is [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate.
What is the SMILES notation for [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The canonical SMILES for [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate is CNCCOP(=O)(O)OCC(COCCCCCCC(C)CCCC(C)CCCC(C)C)OC.
What is the InChIKey of [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The InChIKey is YLKLPHXKQYGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO6P/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-7-8-10-19-31-21-26(30-6)22-33-34(28,29)32-20-18-27-5/h23-27H,7-22H2,1-6H3,(H,28,29).
What are the key properties of [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate has a molecular weight of 509.71 g/mol, XLogP of 6.59, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 54514426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).