Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium

C₁₁H₁₇N₂+ — CID 123143010

About Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium

Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium (PubChem CID 123143010) has the molecular formula C₁₁H₁₇N₂+ and a molecular weight of 177.27 g/mol. Its IUPAC name is methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium.

Molecular Properties

• Compound Name: Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium
• PubChem CID: 123143010
• Molecular Formula: C₁₁H₁₇N₂+
• Molecular Weight: 177.27 g/mol
• Exact Mass: 177.14
• IUPAC Name: methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium
• SMILES: C=C(C)/[N+](C)=C/C1=C(C)CNC=C1
• InChI: InChI=1S/C11H17N2/c1-9(2)13(4)8-11-5-6-12-7-10(11)3/h5-6,8,12H,1,7H2,2-4H3/q+1/b13-8+
• InChIKey: CNKPVXPJDWFDHD-MDWZMJQESA-N
• XLogP: 1.67
• TPSA: 15.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	177.27
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?

The IUPAC name of Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium (CID 123143010) is methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium.

What is the SMILES notation for Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?

The canonical SMILES for Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium is C=C(C)/[N+](C)=C/C1=C(C)CNC=C1.

What is the InChIKey of Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?

The InChIKey is CNKPVXPJDWFDHD-MDWZMJQESA-N. The full InChI is InChI=1S/C11H17N2/c1-9(2)13(4)8-11-5-6-12-7-10(11)3/h5-6,8,12H,1,7H2,2-4H3/q+1/b13-8+.

What are the key properties of Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?

Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium has a molecular weight of 177.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium is sourced from PubChem (CID 123143010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123143010 — identifiers, structure, computed properties (public domain)

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