1-(1-tert-butylpyridin-1-ium-3-yl)piperazine

C13H22N3+ — CID 155615410

IUPAC1-(1-tert-butylpyridin-1-ium-3-yl)piperazine
SMILESCC(C)(C)[n+]1cccc(N2CCNCC2)c1
InChIInChI=1S/C13H22N3/c1-13(2,3)16-8-4-5-12(11-16)15-9-6-14-7-10-15/h4-5,8,11,14H,6-7,9-10H2,1-3H3/q+1
InChIKeyHGCGITLFFFTCCF-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.14
Rot. Bonds1

About 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine

1-(1-tert-butylpyridin-1-ium-3-yl)piperazine (PubChem CID 155615410) has the molecular formula C13H22N3+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine.

Molecular Properties

Compound Name1-(1-tert-butylpyridin-1-ium-3-yl)piperazine
PubChem CID155615410
Molecular FormulaC13H22N3+
Molecular Weight220.34 g/mol
Exact Mass220.18
IUPAC Name1-(1-tert-butylpyridin-1-ium-3-yl)piperazine
SMILESCC(C)(C)[n+]1cccc(N2CCNCC2)c1
InChIInChI=1S/C13H22N3/c1-13(2,3)16-8-4-5-12(11-16)15-9-6-14-7-10-15/h4-5,8,11,14H,6-7,9-10H2,1-3H3/q+1
InChIKeyHGCGITLFFFTCCF-UHFFFAOYSA-N
XLogP1.14
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine?
The IUPAC name of 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine (CID 155615410) is 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine.
What is the SMILES notation for 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine?
The canonical SMILES for 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine is CC(C)(C)[n+]1cccc(N2CCNCC2)c1.
What is the InChIKey of 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine?
The InChIKey is HGCGITLFFFTCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3/c1-13(2,3)16-8-4-5-12(11-16)15-9-6-14-7-10-15/h4-5,8,11,14H,6-7,9-10H2,1-3H3/q+1.
What are the key properties of 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine?
1-(1-tert-butylpyridin-1-ium-3-yl)piperazine has a molecular weight of 220.34 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyridin-1-ium-3-yl)piperazine is sourced from PubChem (CID 155615410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).