1-(decoxymethyl)-1-decylpyrrolidin-1-ium

C25H52NO+ — CID 151541315

IUPAC1-(decoxymethyl)-1-decylpyrrolidin-1-ium
SMILESCCCCCCCCCCOC[N+]1(CCCCCCCCCC)CCCC1
InChIInChI=1S/C25H52NO/c1-3-5-7-9-11-13-15-17-21-26(22-18-19-23-26)25-27-24-20-16-14-12-10-8-6-4-2/h3-25H2,1-2H3/q+1
InChIKeyPYNOQFSPOYUYNX-UHFFFAOYSA-N
MW382.70 g/mol
LogP7.85
Rot. Bonds20

About 1-(decoxymethyl)-1-decylpyrrolidin-1-ium

1-(decoxymethyl)-1-decylpyrrolidin-1-ium (PubChem CID 151541315) has the molecular formula C25H52NO+ and a molecular weight of 382.70 g/mol. Its IUPAC name is 1-(decoxymethyl)-1-decylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(decoxymethyl)-1-decylpyrrolidin-1-ium
PubChem CID151541315
Molecular FormulaC25H52NO+
Molecular Weight382.70 g/mol
Exact Mass382.40
IUPAC Name1-(decoxymethyl)-1-decylpyrrolidin-1-ium
SMILESCCCCCCCCCCOC[N+]1(CCCCCCCCCC)CCCC1
InChIInChI=1S/C25H52NO/c1-3-5-7-9-11-13-15-17-21-26(22-18-19-23-26)25-27-24-20-16-14-12-10-8-6-4-2/h3-25H2,1-2H3/q+1
InChIKeyPYNOQFSPOYUYNX-UHFFFAOYSA-N
XLogP7.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.70
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(decoxymethyl)-1-decylpyrrolidin-1-ium?
The IUPAC name of 1-(decoxymethyl)-1-decylpyrrolidin-1-ium (CID 151541315) is 1-(decoxymethyl)-1-decylpyrrolidin-1-ium.
What is the SMILES notation for 1-(decoxymethyl)-1-decylpyrrolidin-1-ium?
The canonical SMILES for 1-(decoxymethyl)-1-decylpyrrolidin-1-ium is CCCCCCCCCCOC[N+]1(CCCCCCCCCC)CCCC1.
What is the InChIKey of 1-(decoxymethyl)-1-decylpyrrolidin-1-ium?
The InChIKey is PYNOQFSPOYUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO/c1-3-5-7-9-11-13-15-17-21-26(22-18-19-23-26)25-27-24-20-16-14-12-10-8-6-4-2/h3-25H2,1-2H3/q+1.
What are the key properties of 1-(decoxymethyl)-1-decylpyrrolidin-1-ium?
1-(decoxymethyl)-1-decylpyrrolidin-1-ium has a molecular weight of 382.70 g/mol, XLogP of 7.85, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethyl)-1-decylpyrrolidin-1-ium is sourced from PubChem (CID 151541315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).