1-butyl-1,3-dimethylpiperidin-1-ium iodide

C11H24IN — CID 66620336

IUPAC1-butyl-1,3-dimethylpiperidin-1-ium iodide
SMILESCCCC[N+]1(C)CCCC(C)C1.[I-]
InChIInChI=1S/C11H24N.HI/c1-4-5-8-12(3)9-6-7-11(2)10-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyKUURIQDOARUBMN-UHFFFAOYSA-M
MW297.22 g/mol
LogP-0.33
Rot. Bonds3

About 1-butyl-1,3-dimethylpiperidin-1-ium iodide

1-butyl-1,3-dimethylpiperidin-1-ium iodide (PubChem CID 66620336) has the molecular formula C11H24IN and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-butyl-1,3-dimethylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-butyl-1,3-dimethylpiperidin-1-ium iodide
PubChem CID66620336
Molecular FormulaC11H24IN
Molecular Weight297.22 g/mol
Exact Mass297.10
IUPAC Name1-butyl-1,3-dimethylpiperidin-1-ium iodide
SMILESCCCC[N+]1(C)CCCC(C)C1.[I-]
InChIInChI=1S/C11H24N.HI/c1-4-5-8-12(3)9-6-7-11(2)10-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyKUURIQDOARUBMN-UHFFFAOYSA-M
XLogP-0.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,3-dimethylpiperidin-1-ium iodide?
The IUPAC name of 1-butyl-1,3-dimethylpiperidin-1-ium iodide (CID 66620336) is 1-butyl-1,3-dimethylpiperidin-1-ium iodide.
What is the SMILES notation for 1-butyl-1,3-dimethylpiperidin-1-ium iodide?
The canonical SMILES for 1-butyl-1,3-dimethylpiperidin-1-ium iodide is CCCC[N+]1(C)CCCC(C)C1.[I-].
What is the InChIKey of 1-butyl-1,3-dimethylpiperidin-1-ium iodide?
The InChIKey is KUURIQDOARUBMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.HI/c1-4-5-8-12(3)9-6-7-11(2)10-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1,3-dimethylpiperidin-1-ium iodide?
1-butyl-1,3-dimethylpiperidin-1-ium iodide has a molecular weight of 297.22 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,3-dimethylpiperidin-1-ium iodide is sourced from PubChem (CID 66620336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).