1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium

C21H28N+ — CID 177074958

About 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium

1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium (PubChem CID 177074958) has the molecular formula C21H28N+ and a molecular weight of 298.49 g/mol. Its IUPAC name is 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
• PubChem CID: 177074958
• Molecular Formula: C21H28N+
• Molecular Weight: 298.49 g/mol
• Exact Mass: 298.25
• IUPAC Name: 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
• SMILES: [2H]C1([2H])CCC([2H])([2H])c2cc(-c3ccc(CC(C)C)c[n+]3C)c(C)cc21
• InChI: InChI=1S/C21H28N/c1-15(2)11-17-9-10-21(22(4)14-17)20-13-19-8-6-5-7-18(19)12-16(20)3/h9-10,12-15H,5-8,11H2,1-4H3/q+1/i7D2,8D2
• InChIKey: VBKNXTWPTJDVPK-OSEHSPPNSA-N
• XLogP: 4.56
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.49
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?

The IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium (CID 177074958) is 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?

The canonical SMILES for 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium is [2H]C1([2H])CCC([2H])([2H])c2cc(-c3ccc(CC(C)C)c[n+]3C)c(C)cc21.

What is the InChIKey of 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?

The InChIKey is VBKNXTWPTJDVPK-OSEHSPPNSA-N. The full InChI is InChI=1S/C21H28N/c1-15(2)11-17-9-10-21(22(4)14-17)20-13-19-8-6-5-7-18(19)12-16(20)3/h9-10,12-15H,5-8,11H2,1-4H3/q+1/i7D2,8D2.

What are the key properties of 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?

1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium has a molecular weight of 298.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium is sourced from PubChem (CID 177074958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).