2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate

C49H99N2O6P — CID 165264026

IUPAC2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-50)51-49(53)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,47-48,52H,3-17,19,21-46,50H2,1-2H3,(H,51,53)(H,54,55)/b20-18-
InChIKeyNTHJLVPGCLCSRJ-ZZEZOPTASA-N
MW843.31 g/mol
LogP14.73
Rot. Bonds48

About 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate

2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate (PubChem CID 165264026) has the molecular formula C49H99N2O6P and a molecular weight of 843.31 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
PubChem CID165264026
Molecular FormulaC49H99N2O6P
Molecular Weight843.31 g/mol
Exact Mass842.72
IUPAC Name2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-50)51-49(53)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,47-48,52H,3-17,19,21-46,50H2,1-2H3,(H,51,53)(H,54,55)/b20-18-
InChIKeyNTHJLVPGCLCSRJ-ZZEZOPTASA-N
XLogP14.73
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.31
LogP ≤ 514.73
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 [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tridecyl] hydrogen phosphate
CID 165248501
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
CID 165191722
2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
CID 165208232
2-aminoethyl [2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxynonadecyl] hydrogen phosphate
CID 165258344
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165311875
2-aminoethyl [3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] hydrogen phosphate
CID 165335036
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetracosyl] hydrogen phosphate
CID 165209909

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate (CID 165264026) is 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate?
The InChIKey is NTHJLVPGCLCSRJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C49H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-50)51-49(53)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,47-48,52H,3-17,19,21-46,50H2,1-2H3,(H,51,53)(H,54,55)/b20-18-.
What are the key properties of 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate?
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate has a molecular weight of 843.31 g/mol, XLogP of 14.73, 48 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate is sourced from PubChem (CID 165264026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).