3-methyl-1-undecyl-1H-pyrrol-1-ium acetate

C18H33NO2 — CID 171615989

IUPAC3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1C=CC(C)=C1
InChIInChI=1S/C16H29N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-13-17-14-12-16(2)15-17;1-2(3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyLSTTZEICVRUJNY-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.59
Rot. Bonds10

About 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate

3-methyl-1-undecyl-1H-pyrrol-1-ium acetate (PubChem CID 171615989) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
PubChem CID171615989
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1C=CC(C)=C1
InChIInChI=1S/C16H29N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-13-17-14-12-16(2)15-17;1-2(3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyLSTTZEICVRUJNY-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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Related Compounds

1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616185
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
1-decylpyrrolidin-1-ium acetate
CID 171569626
zinc;hexane;diacetate
CID 174575867
1-hexyl-3-methylimidazolidin-1-ium acetate
CID 162325421
1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
CID 21328094

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate (CID 171615989) is 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCCCCC[NH+]1C=CC(C)=C1.
What is the InChIKey of 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate?
The InChIKey is LSTTZEICVRUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-13-17-14-12-16(2)15-17;1-2(3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,3,4).
What are the key properties of 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate?
3-methyl-1-undecyl-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 3-methyl-1-undecyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).