ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate

C9H21NO4P+ — CID 134215317

IUPACethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[N+]1(C)CCCCC1
InChIInChI=1S/C9H20NO4P/c1-3-13-15(11,12)14-9-10(2)7-5-4-6-8-10/h3-9H2,1-2H3/p+1
InChIKeyDFVMEIRFMNLSJP-UHFFFAOYSA-O
MW238.24 g/mol
LogP1.73
Rot. Bonds5

About ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate

ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate (PubChem CID 134215317) has the molecular formula C9H21NO4P+ and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Nameethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
PubChem CID134215317
Molecular FormulaC9H21NO4P+
Molecular Weight238.24 g/mol
Exact Mass238.12
IUPAC Nameethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[N+]1(C)CCCCC1
InChIInChI=1S/C9H20NO4P/c1-3-13-15(11,12)14-9-10(2)7-5-4-6-8-10/h3-9H2,1-2H3/p+1
InChIKeyDFVMEIRFMNLSJP-UHFFFAOYSA-O
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate
CID 134215329
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
diethyl hydrogen phosphate;formonitrile
CID 87389342
1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium
CID 142567074
diethyl hydrogen phosphate;piperazine
CID 175366394
diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471

Frequently Asked Questions

What is the IUPAC name of ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate?
The IUPAC name of ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate (CID 134215317) is ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate.
What is the SMILES notation for ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate?
The canonical SMILES for ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate is CCOP(=O)(O)OC[N+]1(C)CCCCC1.
What is the InChIKey of ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate?
The InChIKey is DFVMEIRFMNLSJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20NO4P/c1-3-13-15(11,12)14-9-10(2)7-5-4-6-8-10/h3-9H2,1-2H3/p+1.
What are the key properties of ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate?
ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate has a molecular weight of 238.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate is sourced from PubChem (CID 134215317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).