[2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C23H36NO8+ — CID 162768230

About [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 162768230) has the molecular formula C23H36NO8+ and a molecular weight of 454.54 g/mol. Its IUPAC name is [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 162768230
• Molecular Formula: C23H36NO8+
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.24
• IUPAC Name: [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(COCC[N+]1(CCOC)CCCC1)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C23H36NO8/c1-5-20(25)30-17-23(18-31-21(26)6-2,19-32-22(27)7-3)16-29-15-13-24(12-14-28-4)10-8-9-11-24/h5-7H,1-3,8-19H2,4H3/q+1
• InChIKey: GPTHROPJJXZYFR-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 162768230) is [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COCC[N+]1(CCOC)CCCC1)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is GPTHROPJJXZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36NO8/c1-5-20(25)30-17-23(18-31-21(26)6-2,19-32-22(27)7-3)16-29-15-13-24(12-14-28-4)10-8-9-11-24/h5-7H,1-3,8-19H2,4H3/q+1.

What are the key properties of [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

[2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 454.54 g/mol, XLogP of 1.43, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 162768230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).