9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline

C21H27NO — CID 101170854

IUPAC9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline
SMILESCCCCCCCCOC1=CC2C(=CC=C3C=CN=CC32)C=C1
InChIInChI=1S/C21H27NO/c1-2-3-4-5-6-7-14-23-19-11-10-17-8-9-18-12-13-22-16-21(18)20(17)15-19/h8-13,15-16,20-21H,2-7,14H2,1H3
InChIKeyNWFJAZFWFRNPAF-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.51
Rot. Bonds8

About 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline

9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline (PubChem CID 101170854) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline.

Molecular Properties

Compound Name9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline
PubChem CID101170854
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline
SMILESCCCCCCCCOC1=CC2C(=CC=C3C=CN=CC32)C=C1
InChIInChI=1S/C21H27NO/c1-2-3-4-5-6-7-14-23-19-11-10-17-8-9-18-12-13-22-16-21(18)20(17)15-19/h8-13,15-16,20-21H,2-7,14H2,1H3
InChIKeyNWFJAZFWFRNPAF-UHFFFAOYSA-N
XLogP5.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline?
The IUPAC name of 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline (CID 101170854) is 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline.
What is the SMILES notation for 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline?
The canonical SMILES for 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline is CCCCCCCCOC1=CC2C(=CC=C3C=CN=CC32)C=C1.
What is the InChIKey of 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline?
The InChIKey is NWFJAZFWFRNPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-3-4-5-6-7-14-23-19-11-10-17-8-9-18-12-13-22-16-21(18)20(17)15-19/h8-13,15-16,20-21H,2-7,14H2,1H3.
What are the key properties of 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline?
9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline has a molecular weight of 309.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octoxy-10a,10b-dihydrobenzo[h]isoquinoline is sourced from PubChem (CID 101170854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).