1-decyl-2-ethyl-1H-pyrrol-1-ium acetate

C18H33NO2 — CID 171615396

IUPAC1-decyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C16H29N.C2H4O2/c1-3-5-6-7-8-9-10-11-14-17-15-12-13-16(17)4-2;1-2(3)4/h12-13,15H,3-11,14H2,1-2H3;1H3,(H,3,4)
InChIKeyGBLFBVHXWXYSQF-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.59
Rot. Bonds10

About 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate

1-decyl-2-ethyl-1H-pyrrol-1-ium acetate (PubChem CID 171615396) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-decyl-2-ethyl-1H-pyrrol-1-ium acetate
PubChem CID171615396
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-decyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C16H29N.C2H4O2/c1-3-5-6-7-8-9-10-11-14-17-15-12-13-16(17)4-2;1-2(3)4/h12-13,15H,3-11,14H2,1-2H3;1H3,(H,3,4)
InChIKeyGBLFBVHXWXYSQF-UHFFFAOYSA-N
XLogP2.59
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.59
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-decyl-2-ethyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate (CID 171615396) is 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CC.
What is the InChIKey of 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate?
The InChIKey is GBLFBVHXWXYSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.C2H4O2/c1-3-5-6-7-8-9-10-11-14-17-15-12-13-16(17)4-2;1-2(3)4/h12-13,15H,3-11,14H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate?
1-decyl-2-ethyl-1H-pyrrol-1-ium acetate has a molecular weight of 295.47 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-ethyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).