2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate

C33H63N2O6P — CID 165254186

IUPAC2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
SMILESCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C33H63N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h12,14-15,18,24,26,31-32,36H,3-11,13,16-17,19-23,25,27-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-,18-12+,26-24+
InChIKeyMGDWBYUYNDWPHV-RRLWTUIPSA-N
MW614.85 g/mol
LogP8.04
Rot. Bonds30

About 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165254186) has the molecular formula C33H63N2O6P and a molecular weight of 614.85 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
PubChem CID165254186
Molecular FormulaC33H63N2O6P
Molecular Weight614.85 g/mol
Exact Mass614.44
IUPAC Name2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
SMILESCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C33H63N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h12,14-15,18,24,26,31-32,36H,3-11,13,16-17,19-23,25,27-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-,18-12+,26-24+
InChIKeyMGDWBYUYNDWPHV-RRLWTUIPSA-N
XLogP8.04
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 58.04
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 [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
CID 165213989
2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
CID 165314572
2-aminoethyl [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165192514
2-aminoethyl [(4E,8E)-2-(dodecanoylamino)-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165191704
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165223725
2-aminoethyl [(4E,8E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165181006
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165254463
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165272020

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate (CID 165254186) is 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate is CCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate?
The InChIKey is MGDWBYUYNDWPHV-RRLWTUIPSA-N. The full InChI is InChI=1S/C33H63N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h12,14-15,18,24,26,31-32,36H,3-11,13,16-17,19-23,25,27-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-,18-12+,26-24+.
What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 614.85 g/mol, XLogP of 8.04, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165254186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).