1-(1-tert-butylpyridin-1-ium-4-yl)piperazine

C13H22N3+ — CID 155615188

IUPAC1-(1-tert-butylpyridin-1-ium-4-yl)piperazine
SMILESCC(C)(C)[n+]1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H22N3/c1-13(2,3)16-8-4-12(5-9-16)15-10-6-14-7-11-15/h4-5,8-9,14H,6-7,10-11H2,1-3H3/q+1
InChIKeyKBENIMXHNONDQQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.14
Rot. Bonds1

About 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine

1-(1-tert-butylpyridin-1-ium-4-yl)piperazine (PubChem CID 155615188) has the molecular formula C13H22N3+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine.

Molecular Properties

Compound Name1-(1-tert-butylpyridin-1-ium-4-yl)piperazine
PubChem CID155615188
Molecular FormulaC13H22N3+
Molecular Weight220.34 g/mol
Exact Mass220.18
IUPAC Name1-(1-tert-butylpyridin-1-ium-4-yl)piperazine
SMILESCC(C)(C)[n+]1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H22N3/c1-13(2,3)16-8-4-12(5-9-16)15-10-6-14-7-11-15/h4-5,8-9,14H,6-7,10-11H2,1-3H3/q+1
InChIKeyKBENIMXHNONDQQ-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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Related Compounds

1-(1-tert-butylpyridin-1-ium-3-yl)piperazine
CID 155615410
1-(4-ethenylphenyl)piperazine;methane
CID 159070972
ethane;molecular hydrogen;1-phenylpiperazine
CID 144544571
1-[4-(2-methylpentan-2-yl)phenyl]piperazine
CID 135207965
1-[4-(1-fluoroethyl)phenyl]piperazine
CID 115025940
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine
CID 155692523
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
bis(4-piperazin-1-ylphenyl)diazene
CID 25170712
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine?
The IUPAC name of 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine (CID 155615188) is 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine.
What is the SMILES notation for 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine?
The canonical SMILES for 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine is CC(C)(C)[n+]1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine?
The InChIKey is KBENIMXHNONDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3/c1-13(2,3)16-8-4-12(5-9-16)15-10-6-14-7-11-15/h4-5,8-9,14H,6-7,10-11H2,1-3H3/q+1.
What are the key properties of 1-(1-tert-butylpyridin-1-ium-4-yl)piperazine?
1-(1-tert-butylpyridin-1-ium-4-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-4-yl)piperazine is sourced from PubChem (CID 155615188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).