[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate

C27H58NO6P — CID 98047054

IUPAC[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(C)C)OC
InChIInChI=1S/C27H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(31-4)25-34-35(29,30)33-23-21-28-26(2)3/h26-28H,5-25H2,1-4H3,(H,29,30)/t27-/m0/s1
InChIKeyCFINHLFWPSAZTA-MHZLTWQESA-N
MW523.74 g/mol
LogP7.41
Rot. Bonds28

About [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate

[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate (PubChem CID 98047054) has the molecular formula C27H58NO6P and a molecular weight of 523.74 g/mol. Its IUPAC name is [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
PubChem CID98047054
Molecular FormulaC27H58NO6P
Molecular Weight523.74 g/mol
Exact Mass523.40
IUPAC Name[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(C)C)OC
InChIInChI=1S/C27H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(31-4)25-34-35(29,30)33-23-21-28-26(2)3/h26-28H,5-25H2,1-4H3,(H,29,30)/t27-/m0/s1
InChIKeyCFINHLFWPSAZTA-MHZLTWQESA-N
XLogP7.41
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.41
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-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
CID 98047037
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54514426
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
CID 70480979
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate?
The IUPAC name of [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate (CID 98047054) is [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate.
What is the SMILES notation for [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate?
The canonical SMILES for [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(C)C)OC.
What is the InChIKey of [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate?
The InChIKey is CFINHLFWPSAZTA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(31-4)25-34-35(29,30)33-23-21-28-26(2)3/h26-28H,5-25H2,1-4H3,(H,29,30)/t27-/m0/s1.
What are the key properties of [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate?
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate has a molecular weight of 523.74 g/mol, XLogP of 7.41, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 98047054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).