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

C20H37NO2 — CID 171615337

IUPAC1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C18H33N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;1-2(3)4/h14-15,17H,3-13,16H2,1-2H3;1H3,(H,3,4)
InChIKeyZRCRJEQJCOEYRS-UHFFFAOYSA-N
MW323.52 g/mol
LogP3.37
Rot. Bonds12

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

1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate (PubChem CID 171615337) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate
PubChem CID171615337
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C18H33N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;1-2(3)4/h14-15,17H,3-13,16H2,1-2H3;1H3,(H,3,4)
InChIKeyZRCRJEQJCOEYRS-UHFFFAOYSA-N
XLogP3.37
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.37
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-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate (CID 171615337) is 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCCCCCC[NH+]1C=CC=C1CC.
What is the InChIKey of 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate?
The InChIKey is ZRCRJEQJCOEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;1-2(3)4/h14-15,17H,3-13,16H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate?
1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate has a molecular weight of 323.52 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-ethyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).