2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium

C14H23NO6P+ — CID 130350541

IUPAC2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCOC(=O)c1ccc(OP(=O)(OC)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H23NO6P/c1-15(2,3)10-11-20-22(17,19-5)21-13-8-6-12(7-9-13)14(16)18-4/h6-9H,10-11H2,1-5H3/q+1
InChIKeyAETZLACBTKEELF-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.33
Rot. Bonds8

About 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium

2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 130350541) has the molecular formula C14H23NO6P+ and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID130350541
Molecular FormulaC14H23NO6P+
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCOC(=O)c1ccc(OP(=O)(OC)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H23NO6P/c1-15(2,3)10-11-20-22(17,19-5)21-13-8-6-12(7-9-13)14(16)18-4/h6-9H,10-11H2,1-5H3/q+1
InChIKeyAETZLACBTKEELF-UHFFFAOYSA-N
XLogP2.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
ethane;2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693760
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
CID 101181146
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium (CID 130350541) is 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium is COC(=O)c1ccc(OP(=O)(OC)OCC[N+](C)(C)C)cc1.
What is the InChIKey of 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AETZLACBTKEELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6P/c1-15(2,3)10-11-20-22(17,19-5)21-13-8-6-12(7-9-13)14(16)18-4/h6-9H,10-11H2,1-5H3/q+1.
What are the key properties of 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 332.31 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 130350541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).