C26H55N2O6P — CID 75228639

IUPAC—
SMILESCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])O)NC(=O)CCCCCCC.[NH4+]
InChIInChI=1S/C26H52NO6P.H3N/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2;/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32);1H3
InChIKeyWDZBNEWCUHJJDF-UHFFFAOYSA-N
MW522.71 g/mol
LogP6.30
Rot. Bonds24

About

(PubChem CID 75228639) has the molecular formula C26H55N2O6P and a molecular weight of 522.71 g/mol.

Molecular Properties

Compound Name
PubChem CID75228639
Molecular FormulaC26H55N2O6P
Molecular Weight522.71 g/mol
Exact Mass522.38
IUPAC Name—
SMILESCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])O)NC(=O)CCCCCCC.[NH4+]
InChIInChI=1S/C26H52NO6P.H3N/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2;/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32);1H3
InChIKeyWDZBNEWCUHJJDF-UHFFFAOYSA-N
XLogP6.30
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

azanium [(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] hydrogen phosphate
CID 171324432
azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 171703623
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
CID 176801641
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
CID 58630937
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 75228639) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])O)NC(=O)CCCCCCC.[NH4+].
What is the InChIKey of ?
The InChIKey is WDZBNEWCUHJJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO6P.H3N/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2;/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32);1H3.
What are the key properties of ?
has a molecular weight of 522.71 g/mol, XLogP of 6.30, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 75228639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).