dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium

C13H25NO7P+ — CID 152818284

IUPACdimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium
SMILESC#CCOC(=O)CCCOCC[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C13H24NO7P/c1-4-9-20-13(15)6-5-10-19-11-7-14(2,3)8-12-21-22(16,17)18/h1H,5-12H2,2-3H3,(H-,16,17,18)/p+1
InChIKeySSZUWTVILIHBCL-UHFFFAOYSA-O
MW338.32 g/mol
LogP0.15
Rot. Bonds12

About dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium

dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium (PubChem CID 152818284) has the molecular formula C13H25NO7P+ and a molecular weight of 338.32 g/mol. Its IUPAC name is dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium
PubChem CID152818284
Molecular FormulaC13H25NO7P+
Molecular Weight338.32 g/mol
Exact Mass338.14
IUPAC Namedimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium
SMILESC#CCOC(=O)CCCOCC[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C13H24NO7P/c1-4-9-20-13(15)6-5-10-19-11-7-14(2,3)8-12-21-22(16,17)18/h1H,5-12H2,2-3H3,(H-,16,17,18)/p+1
InChIKeySSZUWTVILIHBCL-UHFFFAOYSA-O
XLogP0.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157083203
2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
CID 118588413
dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium
CID 118588472
methyl 4-prop-2-ynoxybutanoate
CID 43378199
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
2-phosphonooxyethyl dodecanoate
CID 139925175
prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate
CID 152629296
4-phosphonooxybutyl tetradecanoate
CID 15175669
fluoro-dimethyl-(2-phosphonooxyethyl)azanium
CID 88909319
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
methyl 5-phosphonooxypentanoate
CID 138740971

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium?
The IUPAC name of dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium (CID 152818284) is dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium.
What is the SMILES notation for dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium?
The canonical SMILES for dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium is C#CCOC(=O)CCCOCC[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium?
The InChIKey is SSZUWTVILIHBCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24NO7P/c1-4-9-20-13(15)6-5-10-19-11-7-14(2,3)8-12-21-22(16,17)18/h1H,5-12H2,2-3H3,(H-,16,17,18)/p+1.
What are the key properties of dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium?
dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium has a molecular weight of 338.32 g/mol, XLogP of 0.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 152818284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).