4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile

C₁₄H₁₇N₃O₃S — CID 154726167

About 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile

4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile (PubChem CID 154726167) has the molecular formula C₁₄H₁₇N₃O₃S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
• PubChem CID: 154726167
• Molecular Formula: C₁₄H₁₇N₃O₃S
• Molecular Weight: 307.38 g/mol
• Exact Mass: 307.10
• IUPAC Name: 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
• SMILES: C[n+]1ccn(CCC#N)c1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C7H10N3.C7H8O3S/c1-9-5-6-10(7-9)4-2-3-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,2,4H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: BOFWLPHDTMEHJL-UHFFFAOYSA-M
• XLogP: 1.13
• TPSA: 89.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.38
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?

The IUPAC name of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile (CID 154726167) is 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile.

What is the SMILES notation for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?

The canonical SMILES for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile is C[n+]1ccn(CCC#N)c1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?

The InChIKey is BOFWLPHDTMEHJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N3.C7H8O3S/c1-9-5-6-10(7-9)4-2-3-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,2,4H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?

4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile has a molecular weight of 307.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile is sourced from PubChem (CID 154726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154726167 — identifiers, structure, computed properties (public domain)

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