4-butyl-1-methylquinolin-1-ium

C14H18N+ — CID 3270274

IUPAC4-butyl-1-methylquinolin-1-ium
SMILESCCCCc1cc[n+](C)c2ccccc12
InChIInChI=1S/C14H18N/c1-3-4-7-12-10-11-15(2)14-9-6-5-8-13(12)14/h5-6,8-11H,3-4,7H2,1-2H3/q+1
InChIKeyXRVNXRVPTMZYPN-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.01
Rot. Bonds3

About 4-butyl-1-methylquinolin-1-ium

4-butyl-1-methylquinolin-1-ium (PubChem CID 3270274) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-butyl-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-butyl-1-methylquinolin-1-ium
PubChem CID3270274
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name4-butyl-1-methylquinolin-1-ium
SMILESCCCCc1cc[n+](C)c2ccccc12
InChIInChI=1S/C14H18N/c1-3-4-7-12-10-11-15(2)14-9-6-5-8-13(12)14/h5-6,8-11H,3-4,7H2,1-2H3/q+1
InChIKeyXRVNXRVPTMZYPN-UHFFFAOYSA-N
XLogP3.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butylnaphthalene;ethane
CID 142087052
azane;1-butylnaphthalene;methane
CID 174691035
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
CID 159940559
CID 159940559
1-hexyl-4-propylnaphthalene
CID 173269452
9,10-dibutylanthracene
CID 605822
4-butyl-N-methylnaphthalen-1-amine
CID 174691031
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
1-tetradecylnaphthalene
CID 14402128
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933
potassium;hydride;1-octylnaphthalene
CID 173443599
1,2-dibutylnaphthalene;naphthalene
CID 157292740

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-methylquinolin-1-ium?
The IUPAC name of 4-butyl-1-methylquinolin-1-ium (CID 3270274) is 4-butyl-1-methylquinolin-1-ium.
What is the SMILES notation for 4-butyl-1-methylquinolin-1-ium?
The canonical SMILES for 4-butyl-1-methylquinolin-1-ium is CCCCc1cc[n+](C)c2ccccc12.
What is the InChIKey of 4-butyl-1-methylquinolin-1-ium?
The InChIKey is XRVNXRVPTMZYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N/c1-3-4-7-12-10-11-15(2)14-9-6-5-8-13(12)14/h5-6,8-11H,3-4,7H2,1-2H3/q+1.
What are the key properties of 4-butyl-1-methylquinolin-1-ium?
4-butyl-1-methylquinolin-1-ium has a molecular weight of 200.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-methylquinolin-1-ium is sourced from PubChem (CID 3270274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).