[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate

C22H46NO5P — CID 10365691

IUPAC[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC)COP(=O)(O)O
InChIInChI=1S/C22H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-6-4-2)20-28-29(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H2,25,26,27)/t21-/m0/s1
InChIKeyRSTJQVLUGFIKNG-NRFANRHFSA-N
MW435.59 g/mol
LogP6.25
Rot. Bonds21

About [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate

[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate (PubChem CID 10365691) has the molecular formula C22H46NO5P and a molecular weight of 435.59 g/mol. Its IUPAC name is [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
PubChem CID10365691
Molecular FormulaC22H46NO5P
Molecular Weight435.59 g/mol
Exact Mass435.31
IUPAC Name[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC)COP(=O)(O)O
InChIInChI=1S/C22H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-6-4-2)20-28-29(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H2,25,26,27)/t21-/m0/s1
InChIKeyRSTJQVLUGFIKNG-NRFANRHFSA-N
XLogP6.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate (CID 10365691) is [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate?
The InChIKey is RSTJQVLUGFIKNG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-6-4-2)20-28-29(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H2,25,26,27)/t21-/m0/s1.
What are the key properties of [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate?
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate has a molecular weight of 435.59 g/mol, XLogP of 6.25, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate is sourced from PubChem (CID 10365691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).