1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium

C15H25N2+ — CID 66636932

IUPAC1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium
SMILESCC(C)(C)C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H25N2/c1-15(2,3)13-16-11-7-14(8-12-16)17-9-5-4-6-10-17/h7-8,11-12H,4-6,9-10,13H2,1-3H3/q+1
InChIKeyPICIBCGCRXMGPJ-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.01
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium

1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium (PubChem CID 66636932) has the molecular formula C15H25N2+ and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium
PubChem CID66636932
Molecular FormulaC15H25N2+
Molecular Weight233.38 g/mol
Exact Mass233.20
IUPAC Name1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium
SMILESCC(C)(C)C[n+]1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H25N2/c1-15(2,3)13-16-11-7-14(8-12-16)17-9-5-4-6-10-17/h7-8,11-12H,4-6,9-10,13H2,1-3H3/q+1
InChIKeyPICIBCGCRXMGPJ-UHFFFAOYSA-N
XLogP3.01
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide
CID 44887312
1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
CID 10078582
4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11158130
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10984774
2-[4-(azepan-1-yl)phenyl]-2-methylpropan-1-amine
CID 28807053
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11331136
1-(1-tert-butylpyridin-1-ium-4-yl)piperazine
CID 155615188
N-methyl-2-(4-piperidin-1-ylphenyl)propan-2-amine
CID 170240891
N-ethyl-4-piperidin-1-ylaniline;dihydrochloride
CID 23366971
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium (CID 66636932) is 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium is CC(C)(C)C[n+]1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium?
The InChIKey is PICIBCGCRXMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2/c1-15(2,3)13-16-11-7-14(8-12-16)17-9-5-4-6-10-17/h7-8,11-12H,4-6,9-10,13H2,1-3H3/q+1.
What are the key properties of 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium?
1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium has a molecular weight of 233.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium is sourced from PubChem (CID 66636932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).