2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate

C40H81N2O6P — CID 165197526

IUPAC2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C40H81N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h16-17,38-39,43H,3-15,18-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-
InChIKeyCOZHGJNRPZDAMB-MSUUIHNZSA-N
MW717.07 g/mol
LogP11.22
Rot. Bonds39

About 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate

2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate (PubChem CID 165197526) has the molecular formula C40H81N2O6P and a molecular weight of 717.07 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
PubChem CID165197526
Molecular FormulaC40H81N2O6P
Molecular Weight717.07 g/mol
Exact Mass716.58
IUPAC Name2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C40H81N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h16-17,38-39,43H,3-15,18-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-
InChIKeyCOZHGJNRPZDAMB-MSUUIHNZSA-N
XLogP11.22
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.07
LogP ≤ 511.22
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-hydroxypentacosyl] hydrogen phosphate
CID 165264026
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate (CID 165197526) is 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The InChIKey is COZHGJNRPZDAMB-MSUUIHNZSA-N. The full InChI is InChI=1S/C40H81N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h16-17,38-39,43H,3-15,18-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-.
What are the key properties of 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate has a molecular weight of 717.07 g/mol, XLogP of 11.22, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate is sourced from PubChem (CID 165197526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).