7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane

C42H73N3 — CID 154643356

About 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane

7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane (PubChem CID 154643356) has the molecular formula C42H73N3 and a molecular weight of 620.07 g/mol. Its IUPAC name is 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane.

Molecular Properties

• Compound Name: 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane
• PubChem CID: 154643356
• Molecular Formula: C42H73N3
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.58
• IUPAC Name: 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane
• SMILES: C=C(C)CC(CCCCCCc1ccc2c(n1)NCCC2)c1ccc(C)nc1.CC(C)C.CCCCCCCCCCCCC
• InChI: InChI=1S/C25H35N3.C13H28.C4H10/c1-19(2)17-22(23-13-12-20(3)27-18-23)9-6-4-5-7-11-24-15-14-21-10-8-16-26-25(21)28-24;1-3-5-7-9-11-13-12-10-8-6-4-2;1-4(2)3/h12-15,18,22H,1,4-11,16-17H2,2-3H3,(H,26,28);3-13H2,1-2H3;4H,1-3H3
• InChIKey: BAFKGLILJLKQJS-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane?

The IUPAC name of 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane (CID 154643356) is 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane.

What is the SMILES notation for 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane?

The canonical SMILES for 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane is C=C(C)CC(CCCCCCc1ccc2c(n1)NCCC2)c1ccc(C)nc1.CC(C)C.CCCCCCCCCCCCC.

What is the InChIKey of 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane?

The InChIKey is BAFKGLILJLKQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3.C13H28.C4H10/c1-19(2)17-22(23-13-12-20(3)27-18-23)9-6-4-5-7-11-24-15-14-21-10-8-16-26-25(21)28-24;1-3-5-7-9-11-13-12-10-8-6-4-2;1-4(2)3/h12-15,18,22H,1,4-11,16-17H2,2-3H3,(H,26,28);3-13H2,1-2H3;4H,1-3H3.

What are the key properties of 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane?

7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane has a molecular weight of 620.07 g/mol, XLogP of 13.37, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[9-methyl-7-(6-methyl-3-pyridinyl)dec-9-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpropane;tridecane is sourced from PubChem (CID 154643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).