6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline

C21H21N — CID 170533840

IUPAC6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline
SMILESC=Cc1ccc2c(-c3cc(C)cc(CC)c3)nccc2c1C
InChIInChI=1S/C21H21N/c1-5-16-11-14(3)12-18(13-16)21-20-8-7-17(6-2)15(4)19(20)9-10-22-21/h6-13H,2,5H2,1,3-4H3
InChIKeyPZDHYTVOTNFURM-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.72
Rot. Bonds3

About 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline

6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline (PubChem CID 170533840) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline.

Molecular Properties

Compound Name6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline
PubChem CID170533840
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline
SMILESC=Cc1ccc2c(-c3cc(C)cc(CC)c3)nccc2c1C
InChIInChI=1S/C21H21N/c1-5-16-11-14(3)12-18(13-16)21-20-8-7-17(6-2)15(4)19(20)9-10-22-21/h6-13H,2,5H2,1,3-4H3
InChIKeyPZDHYTVOTNFURM-UHFFFAOYSA-N
XLogP5.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline?
The IUPAC name of 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline (CID 170533840) is 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline.
What is the SMILES notation for 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline?
The canonical SMILES for 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline is C=Cc1ccc2c(-c3cc(C)cc(CC)c3)nccc2c1C.
What is the InChIKey of 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline?
The InChIKey is PZDHYTVOTNFURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-5-16-11-14(3)12-18(13-16)21-20-8-7-17(6-2)15(4)19(20)9-10-22-21/h6-13H,2,5H2,1,3-4H3.
What are the key properties of 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline?
6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline has a molecular weight of 287.41 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1-(3-ethyl-5-methylphenyl)-5-methylisoquinoline is sourced from PubChem (CID 170533840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).