1-(1-phenyltridecyl)isoquinoline

C28H37N — CID 154136877

IUPAC1-(1-phenyltridecyl)isoquinoline
SMILESCCCCCCCCCCCCC(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-14-20-26(24-17-12-11-13-18-24)28-27-21-16-15-19-25(27)22-23-29-28/h11-13,15-19,21-23,26H,2-10,14,20H2,1H3
InChIKeyABFVHLRRNIYFOT-UHFFFAOYSA-N
MW387.61 g/mol
LogP8.68
Rot. Bonds13

About 1-(1-phenyltridecyl)isoquinoline

1-(1-phenyltridecyl)isoquinoline (PubChem CID 154136877) has the molecular formula C28H37N and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-(1-phenyltridecyl)isoquinoline.

Molecular Properties

Compound Name1-(1-phenyltridecyl)isoquinoline
PubChem CID154136877
Molecular FormulaC28H37N
Molecular Weight387.61 g/mol
Exact Mass387.29
IUPAC Name1-(1-phenyltridecyl)isoquinoline
SMILESCCCCCCCCCCCCC(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-14-20-26(24-17-12-11-13-18-24)28-27-21-16-15-19-25(27)22-23-29-28/h11-13,15-19,21-23,26H,2-10,14,20H2,1H3
InChIKeyABFVHLRRNIYFOT-UHFFFAOYSA-N
XLogP8.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 58.68
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

1-isoquinolin-1-ylnonan-1-amine
CID 63948030
1-isoquinolin-1-ylpentylhydrazine
CID 105220521
4-methyl-2-(1-phenyltridecyl)pyridine
CID 174881850
1-dodecylisoquinoline;hydroiodide
CID 173144441
N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
1-iodo-4-(1-phenylheptyl)benzene
CID 57089203
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
heptane;phenanthrene
CID 157482146
2-(1-phenylnonyl)phenol
CID 67177643
isoquinolin-1-ylmethanediol
CID 57261748
(1R)-1-phenyloctan-1-ol
CID 12794259

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyltridecyl)isoquinoline?
The IUPAC name of 1-(1-phenyltridecyl)isoquinoline (CID 154136877) is 1-(1-phenyltridecyl)isoquinoline.
What is the SMILES notation for 1-(1-phenyltridecyl)isoquinoline?
The canonical SMILES for 1-(1-phenyltridecyl)isoquinoline is CCCCCCCCCCCCC(c1ccccc1)c1nccc2ccccc12.
What is the InChIKey of 1-(1-phenyltridecyl)isoquinoline?
The InChIKey is ABFVHLRRNIYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-14-20-26(24-17-12-11-13-18-24)28-27-21-16-15-19-25(27)22-23-29-28/h11-13,15-19,21-23,26H,2-10,14,20H2,1H3.
What are the key properties of 1-(1-phenyltridecyl)isoquinoline?
1-(1-phenyltridecyl)isoquinoline has a molecular weight of 387.61 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyltridecyl)isoquinoline is sourced from PubChem (CID 154136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).