carboxymethyl (trimethylazaniumyl)methyl phosphate

C6H14NO6P — CID 59318554

IUPACcarboxymethyl (trimethylazaniumyl)methyl phosphate
SMILESC[N+](C)(C)COP(=O)([O-])OCC(=O)O
InChIInChI=1S/C6H14NO6P/c1-7(2,3)5-13-14(10,11)12-4-6(8)9/h4-5H2,1-3H3,(H-,8,9,10,11)
InChIKeyDGAYBIUIXZMRSN-UHFFFAOYSA-N
MW227.15 g/mol
LogP-0.76
Rot. Bonds6

About carboxymethyl (trimethylazaniumyl)methyl phosphate

carboxymethyl (trimethylazaniumyl)methyl phosphate (PubChem CID 59318554) has the molecular formula C6H14NO6P and a molecular weight of 227.15 g/mol. Its IUPAC name is carboxymethyl (trimethylazaniumyl)methyl phosphate.

Molecular Properties

Compound Namecarboxymethyl (trimethylazaniumyl)methyl phosphate
PubChem CID59318554
Molecular FormulaC6H14NO6P
Molecular Weight227.15 g/mol
Exact Mass227.06
IUPAC Namecarboxymethyl (trimethylazaniumyl)methyl phosphate
SMILESC[N+](C)(C)COP(=O)([O-])OCC(=O)O
InChIInChI=1S/C6H14NO6P/c1-7(2,3)5-13-14(10,11)12-4-6(8)9/h4-5H2,1-3H3,(H-,8,9,10,11)
InChIKeyDGAYBIUIXZMRSN-UHFFFAOYSA-N
XLogP-0.76
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
CID 22947974
2-[bis(carboxymethoxy)phosphoryloxy]acetic acid
CID 87435835
2-dimethoxyphosphoryloxyacetic acid
CID 88616837
2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane
CID 160522455
[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
CID 87882387
[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11697048
nitric acid;2-phosphonooxyacetic acid
CID 141120748
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
azane;2-[carboxymethoxy(carboxymethyl)phosphoryl]oxyacetic acid
CID 174733310
hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 44608394
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
CID 5071776

Frequently Asked Questions

What is the IUPAC name of carboxymethyl (trimethylazaniumyl)methyl phosphate?
The IUPAC name of carboxymethyl (trimethylazaniumyl)methyl phosphate (CID 59318554) is carboxymethyl (trimethylazaniumyl)methyl phosphate.
What is the SMILES notation for carboxymethyl (trimethylazaniumyl)methyl phosphate?
The canonical SMILES for carboxymethyl (trimethylazaniumyl)methyl phosphate is C[N+](C)(C)COP(=O)([O-])OCC(=O)O.
What is the InChIKey of carboxymethyl (trimethylazaniumyl)methyl phosphate?
The InChIKey is DGAYBIUIXZMRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO6P/c1-7(2,3)5-13-14(10,11)12-4-6(8)9/h4-5H2,1-3H3,(H-,8,9,10,11).
What are the key properties of carboxymethyl (trimethylazaniumyl)methyl phosphate?
carboxymethyl (trimethylazaniumyl)methyl phosphate has a molecular weight of 227.15 g/mol, XLogP of -0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl (trimethylazaniumyl)methyl phosphate is sourced from PubChem (CID 59318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).