1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium

C13H23N2+ — CID 175778553

IUPAC1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium
SMILESCCCC[N+]1(C)C=CC=C1N1CCCC1
InChIInChI=1S/C13H23N2/c1-3-4-11-15(2)12-7-8-13(15)14-9-5-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/q+1
InChIKeyIVCQTDRXUSWXDY-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.70
Rot. Bonds4

About 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium

1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium (PubChem CID 175778553) has the molecular formula C13H23N2+ and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium.

Molecular Properties

Compound Name1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium
PubChem CID175778553
Molecular FormulaC13H23N2+
Molecular Weight207.34 g/mol
Exact Mass207.19
IUPAC Name1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium
SMILESCCCC[N+]1(C)C=CC=C1N1CCCC1
InChIInChI=1S/C13H23N2/c1-3-4-11-15(2)12-7-8-13(15)14-9-5-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/q+1
InChIKeyIVCQTDRXUSWXDY-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium?
The IUPAC name of 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium (CID 175778553) is 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium.
What is the SMILES notation for 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium?
The canonical SMILES for 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium is CCCC[N+]1(C)C=CC=C1N1CCCC1.
What is the InChIKey of 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium?
The InChIKey is IVCQTDRXUSWXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2/c1-3-4-11-15(2)12-7-8-13(15)14-9-5-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/q+1.
What are the key properties of 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium?
1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium has a molecular weight of 207.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-2-pyrrolidin-1-ylpyrrol-1-ium is sourced from PubChem (CID 175778553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).