2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate

C34H67N2O6P — CID 165287994

IUPAC2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,25,27,32-33,37H,3-14,17-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,27-25+
InChIKeyRKGQHAGXLGQEEK-TYNLAMJVSA-N
MW630.89 g/mol
LogP8.66
Rot. Bonds32

About 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate (PubChem CID 165287994) has the molecular formula C34H67N2O6P and a molecular weight of 630.89 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
PubChem CID165287994
Molecular FormulaC34H67N2O6P
Molecular Weight630.89 g/mol
Exact Mass630.47
IUPAC Name2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,25,27,32-33,37H,3-14,17-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,27-25+
InChIKeyRKGQHAGXLGQEEK-TYNLAMJVSA-N
XLogP8.66
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.89
LogP ≤ 58.66
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-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
CID 165335490
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
CID 165302023
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165319049
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
CID 70698995
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300
2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165254186
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165282357
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate (CID 165287994) is 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate is CCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate?
The InChIKey is RKGQHAGXLGQEEK-TYNLAMJVSA-N. The full InChI is InChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,25,27,32-33,37H,3-14,17-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,27-25+.
What are the key properties of 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate has a molecular weight of 630.89 g/mol, XLogP of 8.66, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165287994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).