4-chloro-3-octylisoquinoline

C17H22ClN — CID 135041207

IUPAC4-chloro-3-octylisoquinoline
SMILESCCCCCCCCc1ncc2ccccc2c1Cl
InChIInChI=1S/C17H22ClN/c1-2-3-4-5-6-7-12-16-17(18)15-11-9-8-10-14(15)13-19-16/h8-11,13H,2-7,12H2,1H3
InChIKeyJDIBUCIPNJSLAN-UHFFFAOYSA-N
MW275.82 g/mol
LogP5.79
Rot. Bonds7

About 4-chloro-3-octylisoquinoline

4-chloro-3-octylisoquinoline (PubChem CID 135041207) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 4-chloro-3-octylisoquinoline.

Molecular Properties

Compound Name4-chloro-3-octylisoquinoline
PubChem CID135041207
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name4-chloro-3-octylisoquinoline
SMILESCCCCCCCCc1ncc2ccccc2c1Cl
InChIInChI=1S/C17H22ClN/c1-2-3-4-5-6-7-12-16-17(18)15-11-9-8-10-14(15)13-19-16/h8-11,13H,2-7,12H2,1H3
InChIKeyJDIBUCIPNJSLAN-UHFFFAOYSA-N
XLogP5.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.82
LogP ≤ 55.79
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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Related Compounds

4-chloro-3-(chloromethyl)isoquinoline
CID 12051756
1-dodecylisoquinoline;hydroiodide
CID 173144441
4-chloro-2,3-didecylquinoline
CID 141080010
3-butyl-4-(2-methylprop-2-enyl)isoquinoline
CID 11287888
heptane;phenanthrene
CID 157482146
benzene;3-pentylisoquinoline
CID 175224692
3-pentylphenanthridine
CID 159687285
1-tetradecylnaphthalene
CID 14402128
1-hexyl-2H-isoindole
CID 91174886
2-octylquinoxaline
CID 141276580
2-tetradecylquinoxaline
CID 21024312
2-chloro-4-pentadecylquinoline
CID 3679887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-octylisoquinoline?
The IUPAC name of 4-chloro-3-octylisoquinoline (CID 135041207) is 4-chloro-3-octylisoquinoline.
What is the SMILES notation for 4-chloro-3-octylisoquinoline?
The canonical SMILES for 4-chloro-3-octylisoquinoline is CCCCCCCCc1ncc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-3-octylisoquinoline?
The InChIKey is JDIBUCIPNJSLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN/c1-2-3-4-5-6-7-12-16-17(18)15-11-9-8-10-14(15)13-19-16/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 4-chloro-3-octylisoquinoline?
4-chloro-3-octylisoquinoline has a molecular weight of 275.82 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-octylisoquinoline is sourced from PubChem (CID 135041207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).