Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

C₁₂H₂₃ClN₂O₂ — CID 87225550

About Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 87225550) has the molecular formula C₁₂H₂₃ClN₂O₂ and a molecular weight of 262.78 g/mol. Its IUPAC name is dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

• Compound Name: Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
• PubChem CID: 87225550
• Molecular Formula: C₁₂H₂₃ClN₂O₂
• Molecular Weight: 262.78 g/mol
• Exact Mass: 262.14
• IUPAC Name: dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
• SMILES: C=C(C)C(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-]
• InChI: InChI=1S/C12H22N2O2.ClH/c1-6-11(13-12(15)9(2)3)14(4,5)7-10-8-16-10;/h10-11H,2,6-8H2,1,3-5H3;1H
• InChIKey: RWQDYJMPUVDFDC-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 41.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.78
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The IUPAC name of Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (CID 87225550) is dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

What is the SMILES notation for Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The canonical SMILES for Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is C=C(C)C(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-].

What is the InChIKey of Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

The InChIKey is RWQDYJMPUVDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-6-11(13-12(15)9(2)3)14(4,5)7-10-8-16-10;/h10-11H,2,6-8H2,1,3-5H3;1H.

What are the key properties of Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?

Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 262.78 g/mol, XLogP of -2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 87225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87225550 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.