2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate

C32H63N2O6P — CID 70699012

IUPAC2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H63N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40-41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h19,21,23,25,30-31,35H,3-18,20,22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b21-19+,25-23+/t30-,31+/m0/s1
InChIKeyBIILKPXCGAIUCO-NXSGTHGASA-N
MW602.84 g/mol
LogP7.88
Rot. Bonds30

About 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate

2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate (PubChem CID 70699012) has the molecular formula C32H63N2O6P and a molecular weight of 602.84 g/mol. Its IUPAC name is 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
PubChem CID70699012
Molecular FormulaC32H63N2O6P
Molecular Weight602.84 g/mol
Exact Mass602.44
IUPAC Name2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H63N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40-41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h19,21,23,25,30-31,35H,3-18,20,22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b21-19+,25-23+/t30-,31+/m0/s1
InChIKeyBIILKPXCGAIUCO-NXSGTHGASA-N
XLogP7.88
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
CID 70699034
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
2-aminoethyl [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
CID 165182755
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
CID 70699006
2-aminoethyl [(E)-2-(docosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165327909
2-aminoethyl [(E)-2-(dodecanoylamino)-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165250820
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165248891

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate (CID 70699012) is 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate is CCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate?
The InChIKey is BIILKPXCGAIUCO-NXSGTHGASA-N. The full InChI is InChI=1S/C32H63N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40-41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h19,21,23,25,30-31,35H,3-18,20,22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b21-19+,25-23+/t30-,31+/m0/s1.
What are the key properties of 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate?
2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate has a molecular weight of 602.84 g/mol, XLogP of 7.88, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate is sourced from PubChem (CID 70699012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).