(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate

C12H26NO6P — CID 23273251

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate
SMILESCC1(C)OCC(COP(=O)([O-])OCCC[N+](C)(C)C)O1
InChIInChI=1S/C12H26NO6P/c1-12(2)16-9-11(19-12)10-18-20(14,15)17-8-6-7-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCAWNYADAWUNJCD-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.74
Rot. Bonds8

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate (PubChem CID 23273251) has the molecular formula C12H26NO6P and a molecular weight of 311.32 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate
PubChem CID23273251
Molecular FormulaC12H26NO6P
Molecular Weight311.32 g/mol
Exact Mass311.15
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate
SMILESCC1(C)OCC(COP(=O)([O-])OCCC[N+](C)(C)C)O1
InChIInChI=1S/C12H26NO6P/c1-12(2)16-9-11(19-12)10-18-20(14,15)17-8-6-7-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCAWNYADAWUNJCD-UHFFFAOYSA-N
XLogP0.74
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

dichloro-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-sulfanylidene-lambda5-phosphane
CID 14699861
[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 135012136
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 86267249
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
[(2R,17R)-6,13,20,27-tetramethylidene-17-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,15,18-tetraoxacyclooctacosa-8,10,22,24-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 135012134
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
CID 126562588
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate (CID 23273251) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate is CC1(C)OCC(COP(=O)([O-])OCCC[N+](C)(C)C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate?
The InChIKey is CAWNYADAWUNJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO6P/c1-12(2)16-9-11(19-12)10-18-20(14,15)17-8-6-7-13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate has a molecular weight of 311.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate is sourced from PubChem (CID 23273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).