4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium

C20H22N+ — CID 155629331

IUPAC4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium
SMILESCCC(C)c1cc[n+](Cc2cccc3ccccc23)cc1
InChIInChI=1S/C20H22N/c1-3-16(2)17-11-13-21(14-12-17)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-14,16H,3,15H2,1-2H3/q+1
InChIKeyYSHWXBRZKNJCID-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.69
Rot. Bonds4

About 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium

4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium (PubChem CID 155629331) has the molecular formula C20H22N+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium
PubChem CID155629331
Molecular FormulaC20H22N+
Molecular Weight276.40 g/mol
Exact Mass276.17
IUPAC Name4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium
SMILESCCC(C)c1cc[n+](Cc2cccc3ccccc23)cc1
InChIInChI=1S/C20H22N/c1-3-16(2)17-11-13-21(14-12-17)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-14,16H,3,15H2,1-2H3/q+1
InChIKeyYSHWXBRZKNJCID-UHFFFAOYSA-N
XLogP4.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
CID 19893363
9-(4-butan-2-ylphenyl)anthracene
CID 22974701
6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
CID 42998855
azane;1-ethylnaphthalene
CID 19048185
2-methylbutane;bis(1-methyl-4-phenylbenzene);1-[2-[4-(4-methylphenyl)phenyl]propyl]naphthalene;toluene
CID 144910618
4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol
CID 134553375
(2S)-1-naphthalen-1-ylbutan-2-amine
CID 178163209
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 8877915
sodium;1-ethylnaphthalene;hydride
CID 174300793
1-(2-chloropropyl)naphthalene
CID 12809422
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
1-(3-chloropentyl)naphthalene
CID 63460195

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium?
The IUPAC name of 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium (CID 155629331) is 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium.
What is the SMILES notation for 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium?
The canonical SMILES for 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium is CCC(C)c1cc[n+](Cc2cccc3ccccc23)cc1.
What is the InChIKey of 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium?
The InChIKey is YSHWXBRZKNJCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N/c1-3-16(2)17-11-13-21(14-12-17)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-14,16H,3,15H2,1-2H3/q+1.
What are the key properties of 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium?
4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium has a molecular weight of 276.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium is sourced from PubChem (CID 155629331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).