4-methyl-1-octyl-2H-quinoline;hydrobromide

C18H28BrN — CID 174189312

IUPAC4-methyl-1-octyl-2H-quinoline;hydrobromide
SMILESBr.CCCCCCCCN1CC=C(C)c2ccccc21
InChIInChI=1S/C18H27N.BrH/c1-3-4-5-6-7-10-14-19-15-13-16(2)17-11-8-9-12-18(17)19;/h8-9,11-13H,3-7,10,14-15H2,1-2H3;1H
InChIKeyITFDEUDEKKWHFS-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.85
Rot. Bonds7

About 4-methyl-1-octyl-2H-quinoline;hydrobromide

4-methyl-1-octyl-2H-quinoline;hydrobromide (PubChem CID 174189312) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-methyl-1-octyl-2H-quinoline;hydrobromide.

Molecular Properties

Compound Name4-methyl-1-octyl-2H-quinoline;hydrobromide
PubChem CID174189312
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC Name4-methyl-1-octyl-2H-quinoline;hydrobromide
SMILESBr.CCCCCCCCN1CC=C(C)c2ccccc21
InChIInChI=1S/C18H27N.BrH/c1-3-4-5-6-7-10-14-19-15-13-16(2)17-11-8-9-12-18(17)19;/h8-9,11-13H,3-7,10,14-15H2,1-2H3;1H
InChIKeyITFDEUDEKKWHFS-UHFFFAOYSA-N
XLogP5.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-octyl-2H-quinoline;hydrobromide?
The IUPAC name of 4-methyl-1-octyl-2H-quinoline;hydrobromide (CID 174189312) is 4-methyl-1-octyl-2H-quinoline;hydrobromide.
What is the SMILES notation for 4-methyl-1-octyl-2H-quinoline;hydrobromide?
The canonical SMILES for 4-methyl-1-octyl-2H-quinoline;hydrobromide is Br.CCCCCCCCN1CC=C(C)c2ccccc21.
What is the InChIKey of 4-methyl-1-octyl-2H-quinoline;hydrobromide?
The InChIKey is ITFDEUDEKKWHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N.BrH/c1-3-4-5-6-7-10-14-19-15-13-16(2)17-11-8-9-12-18(17)19;/h8-9,11-13H,3-7,10,14-15H2,1-2H3;1H.
What are the key properties of 4-methyl-1-octyl-2H-quinoline;hydrobromide?
4-methyl-1-octyl-2H-quinoline;hydrobromide has a molecular weight of 338.33 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-octyl-2H-quinoline;hydrobromide is sourced from PubChem (CID 174189312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).