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

C30H63N2O7P — CID 165291117

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C30H63N2O7P/c1-3-5-7-9-11-12-13-14-16-17-19-21-27(33)25-30(35)32-28(26-39-40(36,37)38-24-23-31)29(34)22-20-18-15-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyRWMRQXJTPYBERF-UHFFFAOYSA-N
MW594.82 g/mol
LogP6.52
Rot. Bonds30

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

2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate (PubChem CID 165291117) has the molecular formula C30H63N2O7P and a molecular weight of 594.82 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
PubChem CID165291117
Molecular FormulaC30H63N2O7P
Molecular Weight594.82 g/mol
Exact Mass594.44
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C30H63N2O7P/c1-3-5-7-9-11-12-13-14-16-17-19-21-27(33)25-30(35)32-28(26-39-40(36,37)38-24-23-31)29(34)22-20-18-15-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyRWMRQXJTPYBERF-UHFFFAOYSA-N
XLogP6.52
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 56.52
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-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
CID 165256424
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
CID 165335864
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-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate (CID 165291117) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate is CCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate?
The InChIKey is RWMRQXJTPYBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N2O7P/c1-3-5-7-9-11-12-13-14-16-17-19-21-27(33)25-30(35)32-28(26-39-40(36,37)38-24-23-31)29(34)22-20-18-15-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate has a molecular weight of 594.82 g/mol, XLogP of 6.52, 30 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-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate is sourced from PubChem (CID 165291117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).