2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate

C32H67N2O6P — CID 165321339

IUPAC2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H67N2O6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(35)30(29-40-41(37,38)39-28-27-33)34-32(36)26-24-22-20-17-12-10-8-6-4-2/h30-31,35H,3-29,33H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyXGRQDFKKAPFMHT-UHFFFAOYSA-N
MW606.87 g/mol
LogP8.33
Rot. Bonds32

About 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate

2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate (PubChem CID 165321339) has the molecular formula C32H67N2O6P and a molecular weight of 606.87 g/mol. Its IUPAC name is 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
PubChem CID165321339
Molecular FormulaC32H67N2O6P
Molecular Weight606.87 g/mol
Exact Mass606.47
IUPAC Name2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H67N2O6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(35)30(29-40-41(37,38)39-28-27-33)34-32(36)26-24-22-20-17-12-10-8-6-4-2/h30-31,35H,3-29,33H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyXGRQDFKKAPFMHT-UHFFFAOYSA-N
XLogP8.33
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.87
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
CID 165289303
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
CID 165195879
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
CID 165219394
2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165197526
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate (CID 165321339) is 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate?
The InChIKey is XGRQDFKKAPFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67N2O6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(35)30(29-40-41(37,38)39-28-27-33)34-32(36)26-24-22-20-17-12-10-8-6-4-2/h30-31,35H,3-29,33H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate?
2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate has a molecular weight of 606.87 g/mol, XLogP of 8.33, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate is sourced from PubChem (CID 165321339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).