2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate

C39H79N2O6P — CID 70699006

IUPAC2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1
InChIKeyMQVMZFUXVSTHHM-GWQJGLRPSA-N
MW703.04 g/mol
LogP10.83
Rot. Bonds38

About 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate (PubChem CID 70699006) has the molecular formula C39H79N2O6P and a molecular weight of 703.04 g/mol. Its IUPAC name is 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
PubChem CID70699006
Molecular FormulaC39H79N2O6P
Molecular Weight703.04 g/mol
Exact Mass702.57
IUPAC Name2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1
InChIKeyMQVMZFUXVSTHHM-GWQJGLRPSA-N
XLogP10.83
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
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)-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
2-aminoethyl [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] hydrogen phosphate
CID 165277444
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate (CID 70699006) is 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate is CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate?
The InChIKey is MQVMZFUXVSTHHM-GWQJGLRPSA-N. The full InChI is InChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1.
What are the key properties of 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate has a molecular weight of 703.04 g/mol, XLogP of 10.83, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 70699006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).