3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate

C9H22ClN2O4P — CID 171382290

IUPAC3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate
SMILES[2H]C([2H])(Cl)C([2H])([2H])NCCNCCCOP(=O)(O)OCC
InChIInChI=1S/C9H22ClN2O4P/c1-2-15-17(13,14)16-9-3-5-11-7-8-12-6-4-10/h11-12H,2-9H2,1H3,(H,13,14)/i4D2,6D2
InChIKeyOTKUTBQHOKHMBL-WVTKESLNSA-N
MW292.74 g/mol
LogP0.95
Rot. Bonds12

About 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate

3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate (PubChem CID 171382290) has the molecular formula C9H22ClN2O4P and a molecular weight of 292.74 g/mol. Its IUPAC name is 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate.

Molecular Properties

Compound Name3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate
PubChem CID171382290
Molecular FormulaC9H22ClN2O4P
Molecular Weight292.74 g/mol
Exact Mass292.13
IUPAC Name3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate
SMILES[2H]C([2H])(Cl)C([2H])([2H])NCCNCCCOP(=O)(O)OCC
InChIInChI=1S/C9H22ClN2O4P/c1-2-15-17(13,14)16-9-3-5-11-7-8-12-6-4-10/h11-12H,2-9H2,1H3,(H,13,14)/i4D2,6D2
InChIKeyOTKUTBQHOKHMBL-WVTKESLNSA-N
XLogP0.95
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
CID 58291192
butylaminomethyl ethyl hydrogen phosphate
CID 156783550
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
CID 6453842
dibutyl hydrogen phosphate
CID 158586372
ethoxy-[4-(3-ethoxypropylamino)butyl]phosphinic acid
CID 155661193

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate?
The IUPAC name of 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate (CID 171382290) is 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate.
What is the SMILES notation for 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate?
The canonical SMILES for 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate is [2H]C([2H])(Cl)C([2H])([2H])NCCNCCCOP(=O)(O)OCC.
What is the InChIKey of 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate?
The InChIKey is OTKUTBQHOKHMBL-WVTKESLNSA-N. The full InChI is InChI=1S/C9H22ClN2O4P/c1-2-15-17(13,14)16-9-3-5-11-7-8-12-6-4-10/h11-12H,2-9H2,1H3,(H,13,14)/i4D2,6D2.
What are the key properties of 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate?
3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate has a molecular weight of 292.74 g/mol, XLogP of 0.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate is sourced from PubChem (CID 171382290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).