8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione

C25H41NO2 — CID 154199055

IUPAC8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione
SMILESCCCCCCCCCCCCCCCCC12C=CC=CC1CC(=O)NC2=O
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-20-17-15-18-22(25)21-23(27)26-24(25)28/h15,17-18,20,22H,2-14,16,19,21H2,1H3,(H,26,27,28)
InChIKeyVEABZGSJMCHCHD-UHFFFAOYSA-N
MW387.61 g/mol
LogP6.63
Rot. Bonds15

About 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione

8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione (PubChem CID 154199055) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione.

Molecular Properties

Compound Name8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione
PubChem CID154199055
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione
SMILESCCCCCCCCCCCCCCCCC12C=CC=CC1CC(=O)NC2=O
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-20-17-15-18-22(25)21-23(27)26-24(25)28/h15,17-18,20,22H,2-14,16,19,21H2,1H3,(H,26,27,28)
InChIKeyVEABZGSJMCHCHD-UHFFFAOYSA-N
XLogP6.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione?
The IUPAC name of 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione (CID 154199055) is 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione.
What is the SMILES notation for 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione?
The canonical SMILES for 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione is CCCCCCCCCCCCCCCCC12C=CC=CC1CC(=O)NC2=O.
What is the InChIKey of 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione?
The InChIKey is VEABZGSJMCHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-20-17-15-18-22(25)21-23(27)26-24(25)28/h15,17-18,20,22H,2-14,16,19,21H2,1H3,(H,26,27,28).
What are the key properties of 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione?
8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione has a molecular weight of 387.61 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hexadecyl-4,4a-dihydroisoquinoline-1,3-dione is sourced from PubChem (CID 154199055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).