2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate

C36H75N2O7P — CID 165335864

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C36H75N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-33(39)31-36(41)38-34(32-45-46(42,43)44-30-29-37)35(40)28-26-24-21-10-8-6-4-2/h33-35,39-40H,3-32,37H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyZMLNVRUZPVOATR-UHFFFAOYSA-N
MW678.98 g/mol
LogP8.86
Rot. Bonds36

About 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate (PubChem CID 165335864) has the molecular formula C36H75N2O7P and a molecular weight of 678.98 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
PubChem CID165335864
Molecular FormulaC36H75N2O7P
Molecular Weight678.98 g/mol
Exact Mass678.53
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C36H75N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-33(39)31-36(41)38-34(32-45-46(42,43)44-30-29-37)35(40)28-26-24-21-10-8-6-4-2/h33-35,39-40H,3-32,37H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyZMLNVRUZPVOATR-UHFFFAOYSA-N
XLogP8.86
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 58.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate
CID 165211793
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)octadecyl] hydrogen phosphate
CID 165286069
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)hexadecyl] hydrogen phosphate
CID 165246306
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate
CID 165261630
2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate
CID 165269281
2-aminoethyl [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] hydrogen phosphate
CID 165215622
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate
CID 165237311
2-aminoethyl [3-hydroxy-2-(3-hydroxydodecanoylamino)hexadecyl] hydrogen phosphate
CID 165277208
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
CID 165291117
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
CID 165256424
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
CID 165280394
2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate
CID 165281207

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate (CID 165335864) is 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate?
The InChIKey is ZMLNVRUZPVOATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-33(39)31-36(41)38-34(32-45-46(42,43)44-30-29-37)35(40)28-26-24-21-10-8-6-4-2/h33-35,39-40H,3-32,37H2,1-2H3,(H,38,41)(H,42,43).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate has a molecular weight of 678.98 g/mol, XLogP of 8.86, 36 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate is sourced from PubChem (CID 165335864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).