(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide

C₂₁H₃₄BrNO₂ — CID 158966140

About (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide

(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide (PubChem CID 158966140) has the molecular formula C₂₁H₃₄BrNO₂ and a molecular weight of 412.41 g/mol. Its IUPAC name is (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide.

Molecular Properties

• Compound Name: (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide
• PubChem CID: 158966140
• Molecular Formula: C₂₁H₃₄BrNO₂
• Molecular Weight: 412.41 g/mol
• Exact Mass: 411.18
• IUPAC Name: (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide
• SMILES: C=CC(=O)Oc1cccc[n+]1CCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C21H34NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-18-22-19-16-14-17-20(22)24-21(23)4-2;/h4,14,16-17,19H,2-3,5-13,15,18H2,1H3;1H/q+1;/p-1
• InChIKey: JZCDBWLPRHUSNO-UHFFFAOYSA-M
• XLogP: 2.38
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.41
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?

The IUPAC name of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide (CID 158966140) is (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide.

What is the SMILES notation for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?

The canonical SMILES for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide is C=CC(=O)Oc1cccc[n+]1CCCCCCCCCCCCC.[Br-].

What is the InChIKey of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?

The InChIKey is JZCDBWLPRHUSNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-18-22-19-16-14-17-20(22)24-21(23)4-2;/h4,14,16-17,19H,2-3,5-13,15,18H2,1H3;1H/q+1;/p-1.

What are the key properties of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?

(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide has a molecular weight of 412.41 g/mol, XLogP of 2.38, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide is sourced from PubChem (CID 158966140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158966140 — identifiers, structure, computed properties (public domain)

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