4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium

C16H21N2+ — CID 174081148

IUPAC4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium
SMILESCC(C)c1cc[n+](C[C@H](C)c2ccccn2)cc1
InChIInChI=1S/C16H21N2/c1-13(2)15-7-10-18(11-8-15)12-14(3)16-6-4-5-9-17-16/h4-11,13-14H,12H2,1-3H3/q+1/t14-/m0/s1
InChIKeyKQVZIBJJZGPVJB-AWEZNQCLSA-N
MW241.36 g/mol
LogP3.30
Rot. Bonds4

About 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium

4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium (PubChem CID 174081148) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium.

Molecular Properties

Compound Name4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium
PubChem CID174081148
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC Name4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium
SMILESCC(C)c1cc[n+](C[C@H](C)c2ccccn2)cc1
InChIInChI=1S/C16H21N2/c1-13(2)15-7-10-18(11-8-15)12-14(3)16-6-4-5-9-17-16/h4-11,13-14H,12H2,1-3H3/q+1/t14-/m0/s1
InChIKeyKQVZIBJJZGPVJB-AWEZNQCLSA-N
XLogP3.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.30
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

cumene;ethane;2-propan-2-ylpyridine
CID 160627938
2-pyridin-2-ylpropan-1-amine
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CID 159031608
cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158640767
[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]hydrazine
CID 105196010
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
2-[(2R)-pent-4-en-2-yl]pyridine
CID 134838450
2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 162046659
2-[(2R)-1-ethoxypropan-2-yl]pyridine
CID 122697916
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
2-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine
CID 166470570
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium?
The IUPAC name of 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium (CID 174081148) is 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium.
What is the SMILES notation for 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium?
The canonical SMILES for 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium is CC(C)c1cc[n+](C[C@H](C)c2ccccn2)cc1.
What is the InChIKey of 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium?
The InChIKey is KQVZIBJJZGPVJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N2/c1-13(2)15-7-10-18(11-8-15)12-14(3)16-6-4-5-9-17-16/h4-11,13-14H,12H2,1-3H3/q+1/t14-/m0/s1.
What are the key properties of 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium?
4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium has a molecular weight of 241.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[(2S)-2-pyridin-2-ylpropyl]pyridin-1-ium is sourced from PubChem (CID 174081148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).