5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium

C20H22N+ — CID 10408854

IUPAC5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
SMILESCCCCc1ccc(-c2cccc3ccccc23)[n+](C)c1
InChIInChI=1S/C20H22N/c1-3-4-8-16-13-14-20(21(2)15-16)19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-15H,3-4,8H2,1-2H3/q+1
InChIKeyFQNVKZWCYYNOHW-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.67
Rot. Bonds4

About 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium

5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium (PubChem CID 10408854) has the molecular formula C20H22N+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium.

Molecular Properties

Compound Name5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
PubChem CID10408854
Molecular FormulaC20H22N+
Molecular Weight276.40 g/mol
Exact Mass276.17
IUPAC Name5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
SMILESCCCCc1ccc(-c2cccc3ccccc23)[n+](C)c1
InChIInChI=1S/C20H22N/c1-3-4-8-16-13-14-20(21(2)15-16)19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-15H,3-4,8H2,1-2H3/q+1
InChIKeyFQNVKZWCYYNOHW-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
ethane;1-(4-ethylphenyl)naphthalene
CID 143262541
1-butylnaphthalene;ethane
CID 142087052
2-butylpentacene
CID 172754039
azane;1-butylnaphthalene;methane
CID 174691035
2-butyltetracene
CID 177478805
[5-(4-butylphenyl)naphthalen-1-yl]methanol
CID 154221033
1-chloronaphthalene;pentane
CID 19360859
10-bromo-2-butylanthracene
CID 155699730
3-butyl-1-oxidopyridin-1-ium
CID 573221
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium?
The IUPAC name of 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium (CID 10408854) is 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium.
What is the SMILES notation for 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium?
The canonical SMILES for 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium is CCCCc1ccc(-c2cccc3ccccc23)[n+](C)c1.
What is the InChIKey of 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium?
The InChIKey is FQNVKZWCYYNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N/c1-3-4-8-16-13-14-20(21(2)15-16)19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-15H,3-4,8H2,1-2H3/q+1.
What are the key properties of 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium?
5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium has a molecular weight of 276.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium is sourced from PubChem (CID 10408854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).