1-octyl-2-propyl-1H-pyrrol-1-ium acetate

C17H31NO2 — CID 171615363

IUPAC1-octyl-2-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[NH+]1C=CC=C1CCC
InChIInChI=1S/C15H27N.C2H4O2/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;1-2(3)4/h10,12,14H,3-9,11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyQTRHDTHJZFEDDV-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.20
Rot. Bonds9

About 1-octyl-2-propyl-1H-pyrrol-1-ium acetate

1-octyl-2-propyl-1H-pyrrol-1-ium acetate (PubChem CID 171615363) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-octyl-2-propyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-octyl-2-propyl-1H-pyrrol-1-ium acetate
PubChem CID171615363
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-octyl-2-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[NH+]1C=CC=C1CCC
InChIInChI=1S/C15H27N.C2H4O2/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;1-2(3)4/h10,12,14H,3-9,11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyQTRHDTHJZFEDDV-UHFFFAOYSA-N
XLogP2.20
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-propyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-octyl-2-propyl-1H-pyrrol-1-ium acetate (CID 171615363) is 1-octyl-2-propyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-octyl-2-propyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-octyl-2-propyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCC[NH+]1C=CC=C1CCC.
What is the InChIKey of 1-octyl-2-propyl-1H-pyrrol-1-ium acetate?
The InChIKey is QTRHDTHJZFEDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N.C2H4O2/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;1-2(3)4/h10,12,14H,3-9,11,13H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-octyl-2-propyl-1H-pyrrol-1-ium acetate?
1-octyl-2-propyl-1H-pyrrol-1-ium acetate has a molecular weight of 281.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-propyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).