1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium

C13H29NO3P+ — CID 142567074

IUPAC1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium
SMILESCCOP(=O)(CCC[N+]1(C)CCCCC1)OCC
InChIInChI=1S/C13H29NO3P/c1-4-16-18(15,17-5-2)13-9-12-14(3)10-7-6-8-11-14/h4-13H2,1-3H3/q+1
InChIKeyRALUBLZSMGINKP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds8

About 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium

1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium (PubChem CID 142567074) has the molecular formula C13H29NO3P+ and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium
PubChem CID142567074
Molecular FormulaC13H29NO3P+
Molecular Weight278.35 g/mol
Exact Mass278.19
IUPAC Name1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium
SMILESCCOP(=O)(CCC[N+]1(C)CCCCC1)OCC
InChIInChI=1S/C13H29NO3P/c1-4-16-18(15,17-5-2)13-9-12-14(3)10-7-6-8-11-14/h4-13H2,1-3H3/q+1
InChIKeyRALUBLZSMGINKP-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium?
The IUPAC name of 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium (CID 142567074) is 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium?
The canonical SMILES for 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium is CCOP(=O)(CCC[N+]1(C)CCCCC1)OCC.
What is the InChIKey of 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium?
The InChIKey is RALUBLZSMGINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3P/c1-4-16-18(15,17-5-2)13-9-12-14(3)10-7-6-8-11-14/h4-13H2,1-3H3/q+1.
What are the key properties of 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium?
1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium has a molecular weight of 278.35 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diethoxyphosphorylpropyl)-1-methylpiperidin-1-ium is sourced from PubChem (CID 142567074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).