[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate

C41H86NO6P — CID 174504165

IUPAC[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(CC(O)CO)OP(=O)(O)O
InChIInChI=1S/C41H86NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)41(37-39(44)38-43,48-49(45,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38,42H2,1-2H3,(H2,45,46,47)
InChIKeyDHPKVHSFWSZDBS-UHFFFAOYSA-N
MW720.11 g/mol
LogP12.21
Rot. Bonds40

About [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate

[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate (PubChem CID 174504165) has the molecular formula C41H86NO6P and a molecular weight of 720.11 g/mol. Its IUPAC name is [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
PubChem CID174504165
Molecular FormulaC41H86NO6P
Molecular Weight720.11 g/mol
Exact Mass719.62
IUPAC Name[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(CC(O)CO)OP(=O)(O)O
InChIInChI=1S/C41H86NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)41(37-39(44)38-43,48-49(45,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38,42H2,1-2H3,(H2,45,46,47)
InChIKeyDHPKVHSFWSZDBS-UHFFFAOYSA-N
XLogP12.21
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.11
LogP ≤ 512.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] 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

Related Compounds

[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174546864
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
CID 87344342
[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate
CID 174676726
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
4-hexyl-4-methylundecane-1,2-diol
CID 139372551
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
(2-amino-3-hydroxyoctadecyl)phosphonic acid
CID 53463630
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
CID 20975334
(4R,5S)-4-aminodecane-1,2,5-triol
CID 101249167

Frequently Asked Questions

What is the IUPAC name of [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate?
The IUPAC name of [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate (CID 174504165) is [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate.
What is the SMILES notation for [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate?
The canonical SMILES for [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(CC(O)CO)OP(=O)(O)O.
What is the InChIKey of [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate?
The InChIKey is DHPKVHSFWSZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)41(37-39(44)38-43,48-49(45,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38,42H2,1-2H3,(H2,45,46,47).
What are the key properties of [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate?
[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate has a molecular weight of 720.11 g/mol, XLogP of 12.21, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate is sourced from PubChem (CID 174504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).