(NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C₁₀H₁₆ClN₃O₂ — CID 135705411

About (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705411) has the molecular formula C₁₀H₁₆ClN₃O₂ and a molecular weight of 245.71 g/mol. Its IUPAC name is (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

• Compound Name: (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
• PubChem CID: 135705411
• Molecular Formula: C₁₀H₁₆ClN₃O₂
• Molecular Weight: 245.71 g/mol
• Exact Mass: 245.09
• IUPAC Name: (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
• SMILES: C[n+]1ccn(COC2CCC2)c1/C=N/O.[Cl-]
• InChI: InChI=1S/C10H15N3O2.ClH/c1-12-5-6-13(10(12)7-11-14)8-15-9-3-2-4-9;/h5-7,9H,2-4,8H2,1H3;1H
• InChIKey: HTSVYJRDGIZMML-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 50.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.71
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?

The IUPAC name of (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705411) is (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

What is the SMILES notation for (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?

The canonical SMILES for (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COC2CCC2)c1/C=N/O.[Cl-].

What is the InChIKey of (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?

The InChIKey is HTSVYJRDGIZMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2.ClH/c1-12-5-6-13(10(12)7-11-14)8-15-9-3-2-4-9;/h5-7,9H,2-4,8H2,1H3;1H.

What are the key properties of (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?

(NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 245.71 g/mol, XLogP of -2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[1-(cyclobutyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135705411 — identifiers, structure, computed properties (public domain)

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