2-butyl-1-methyl-1-octylpyrrol-1-ium

C17H32N+ — CID 171634042

IUPAC2-butyl-1-methyl-1-octylpyrrol-1-ium
SMILESCCCCCCCC[N+]1(C)C=CC=C1CCCC
InChIInChI=1S/C17H32N/c1-4-6-8-9-10-11-15-18(3)16-12-14-17(18)13-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3/q+1
InChIKeyROEMWFUMTLEKPS-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.39
Rot. Bonds10

About 2-butyl-1-methyl-1-octylpyrrol-1-ium

2-butyl-1-methyl-1-octylpyrrol-1-ium (PubChem CID 171634042) has the molecular formula C17H32N+ and a molecular weight of 250.45 g/mol. Its IUPAC name is 2-butyl-1-methyl-1-octylpyrrol-1-ium.

Molecular Properties

Compound Name2-butyl-1-methyl-1-octylpyrrol-1-ium
PubChem CID171634042
Molecular FormulaC17H32N+
Molecular Weight250.45 g/mol
Exact Mass250.25
IUPAC Name2-butyl-1-methyl-1-octylpyrrol-1-ium
SMILESCCCCCCCC[N+]1(C)C=CC=C1CCCC
InChIInChI=1S/C17H32N/c1-4-6-8-9-10-11-15-18(3)16-12-14-17(18)13-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3/q+1
InChIKeyROEMWFUMTLEKPS-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-butyl-1-methyl-1-octylpyrrol-1-ium?
The IUPAC name of 2-butyl-1-methyl-1-octylpyrrol-1-ium (CID 171634042) is 2-butyl-1-methyl-1-octylpyrrol-1-ium.
What is the SMILES notation for 2-butyl-1-methyl-1-octylpyrrol-1-ium?
The canonical SMILES for 2-butyl-1-methyl-1-octylpyrrol-1-ium is CCCCCCCC[N+]1(C)C=CC=C1CCCC.
What is the InChIKey of 2-butyl-1-methyl-1-octylpyrrol-1-ium?
The InChIKey is ROEMWFUMTLEKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N/c1-4-6-8-9-10-11-15-18(3)16-12-14-17(18)13-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3/q+1.
What are the key properties of 2-butyl-1-methyl-1-octylpyrrol-1-ium?
2-butyl-1-methyl-1-octylpyrrol-1-ium has a molecular weight of 250.45 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-1-octylpyrrol-1-ium is sourced from PubChem (CID 171634042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).