4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine

C28H55N4+ — CID 159126494

IUPAC4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine
SMILESCC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1
InChIInChI=1S/C11H24N.C9H13N.C8H18N2/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;4-7H,1-3H3;9H,4-7H2,1-3H3/q+1;;
InChIKeyKGIOQJUNZXTOMQ-UHFFFAOYSA-N
MW447.78 g/mol
LogP5.59
Rot. Bonds

About 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine

4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine (PubChem CID 159126494) has the molecular formula C28H55N4+ and a molecular weight of 447.78 g/mol. Its IUPAC name is 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine.

Molecular Properties

Compound Name4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine
PubChem CID159126494
Molecular FormulaC28H55N4+
Molecular Weight447.78 g/mol
Exact Mass447.44
IUPAC Name4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine
SMILESCC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1
InChIInChI=1S/C11H24N.C9H13N.C8H18N2/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;4-7H,1-3H3;9H,4-7H2,1-3H3/q+1;;
InChIKeyKGIOQJUNZXTOMQ-UHFFFAOYSA-N
XLogP5.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine
CID 158022141
4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;1-(4,4-dimethylpentyl)piperazine;3-(2,2-dimethylpropoxy)cyclobutan-1-amine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;(3S)-3-(2,2-dimethylpropyl)pyrrolidine;3-methylcyclobutan-1-amine
CID 159405010
4-(2-piperidin-4-ylpropan-2-yl)pyridine
CID 83908687
4-tert-butyl-1,1-dimethylpiperidin-1-ium iodide
CID 71352793
1-tert-butylpiperidine;4-tert-butylpiperidine
CID 161268156
2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
CID 61047834
N-methyl-N-(2-methyl-2-piperazin-1-ylpropyl)pyridin-4-amine
CID 115255834
4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;4-tert-butylpiperidine
CID 167711210
1-tert-butylpiperazine;ethane;methane
CID 161367706
tetrakis(4-tert-butylpyridine);bis(molybdenum(2+));tetrachloride
CID 139134561
1-tert-butyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 51085983
N-(3-methyl-3-piperazin-1-ylbutyl)pyridin-4-amine
CID 115255549

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine?
The IUPAC name of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine (CID 159126494) is 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine.
What is the SMILES notation for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine?
The canonical SMILES for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine is CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1.
What is the InChIKey of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine?
The InChIKey is KGIOQJUNZXTOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C9H13N.C8H18N2/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;4-7H,1-3H3;9H,4-7H2,1-3H3/q+1;;.
What are the key properties of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine?
4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine has a molecular weight of 447.78 g/mol, XLogP of 5.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine is sourced from PubChem (CID 159126494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).