(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate

C20H42NO5P — CID 10092821

IUPAC(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate
SMILESC=CC(N)(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C20H42NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(21,4-2)18-26-27(23,24)25/h4,19,22H,2-3,5-18,21H2,1H3,(H2,23,24,25)
InChIKeyZZJWDDMJDJBQKJ-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.82
Rot. Bonds19

About (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate

(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate (PubChem CID 10092821) has the molecular formula C20H42NO5P and a molecular weight of 407.53 g/mol. Its IUPAC name is (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate
PubChem CID10092821
Molecular FormulaC20H42NO5P
Molecular Weight407.53 g/mol
Exact Mass407.28
IUPAC Name(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate
SMILESC=CC(N)(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C20H42NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(21,4-2)18-26-27(23,24)25/h4,19,22H,2-3,5-18,21H2,1H3,(H2,23,24,25)
InChIKeyZZJWDDMJDJBQKJ-UHFFFAOYSA-N
XLogP4.82
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate?
The IUPAC name of (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate (CID 10092821) is (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate.
What is the SMILES notation for (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate?
The canonical SMILES for (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate is C=CC(N)(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate?
The InChIKey is ZZJWDDMJDJBQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(21,4-2)18-26-27(23,24)25/h4,19,22H,2-3,5-18,21H2,1H3,(H2,23,24,25).
What are the key properties of (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate?
(2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate has a molecular weight of 407.53 g/mol, XLogP of 4.82, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate is sourced from PubChem (CID 10092821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).