2-butylpyrrolidin-1-ium

C8H18N+ — CID 78439449

IUPAC2-butylpyrrolidin-1-ium
SMILESCCCCC1CCC[NH2+]1
InChIInChI=1S/C8H17N/c1-2-3-5-8-6-4-7-9-8/h8-9H,2-7H2,1H3/p+1
InChIKeyCKHOSERPJPIUIL-UHFFFAOYSA-O
MW128.24 g/mol
LogP0.90
Rot. Bonds3

About 2-butylpyrrolidin-1-ium

2-butylpyrrolidin-1-ium (PubChem CID 78439449) has the molecular formula C8H18N+ and a molecular weight of 128.24 g/mol. Its IUPAC name is 2-butylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-butylpyrrolidin-1-ium
PubChem CID78439449
Molecular FormulaC8H18N+
Molecular Weight128.24 g/mol
Exact Mass128.14
IUPAC Name2-butylpyrrolidin-1-ium
SMILESCCCCC1CCC[NH2+]1
InChIInChI=1S/C8H17N/c1-2-3-5-8-6-4-7-9-8/h8-9H,2-7H2,1H3/p+1
InChIKeyCKHOSERPJPIUIL-UHFFFAOYSA-O
XLogP0.90
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-butylpyrrolidin-1-ium?
The IUPAC name of 2-butylpyrrolidin-1-ium (CID 78439449) is 2-butylpyrrolidin-1-ium.
What is the SMILES notation for 2-butylpyrrolidin-1-ium?
The canonical SMILES for 2-butylpyrrolidin-1-ium is CCCCC1CCC[NH2+]1.
What is the InChIKey of 2-butylpyrrolidin-1-ium?
The InChIKey is CKHOSERPJPIUIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N/c1-2-3-5-8-6-4-7-9-8/h8-9H,2-7H2,1H3/p+1.
What are the key properties of 2-butylpyrrolidin-1-ium?
2-butylpyrrolidin-1-ium has a molecular weight of 128.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpyrrolidin-1-ium is sourced from PubChem (CID 78439449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).