Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

C₁₂H₂₃ClN₂O₂ — CID 87225552

About Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 87225552) has the molecular formula C₁₂H₂₃ClN₂O₂ and a molecular weight of 262.78 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

• Compound Name: Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
• PubChem CID: 87225552
• Molecular Formula: C₁₂H₂₃ClN₂O₂
• Molecular Weight: 262.78 g/mol
• Exact Mass: 262.14
• IUPAC Name: dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
• SMILES: C=C(C)C(=O)NCCC[N+](C)(C)CC1CO1.[Cl-]
• InChI: InChI=1S/C12H22N2O2.ClH/c1-10(2)12(15)13-6-5-7-14(3,4)8-11-9-16-11;/h11H,1,5-9H2,2-4H3;1H
• InChIKey: JRJQESKYCRXOMX-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 41.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.78
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	1
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_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The IUPAC name of Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (CID 87225552) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

What is the SMILES notation for Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The canonical SMILES for Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is C=C(C)C(=O)NCCC[N+](C)(C)CC1CO1.[Cl-].

What is the InChIKey of Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The InChIKey is JRJQESKYCRXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-10(2)12(15)13-6-5-7-14(3,4)8-11-9-16-11;/h11H,1,5-9H2,2-4H3;1H.

What are the key properties of Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 262.78 g/mol, XLogP of -2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 87225552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87225552 — identifiers, structure, computed properties (public domain)

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