[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C36H37N2O8+ — CID 59002288

About [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 59002288) has the molecular formula C36H37N2O8+ and a molecular weight of 625.70 g/mol. Its IUPAC name is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 59002288
• Molecular Formula: C36H37N2O8+
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.25
• IUPAC Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H37N2O8/c1-4-34(39)44-25-6-5-24-42-30-11-7-27(8-12-30)35(40)45-32-15-17-33(18-16-32)46-36(41)28-9-13-31(14-10-28)43-26-23-38-21-19-29(20-22-38)37(2)3/h4,7-22H,1,5-6,23-26H2,2-3H3/q+1
• InChIKey: DKZPKPZAJNZQGW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 104.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 59002288) is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is DKZPKPZAJNZQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O8/c1-4-34(39)44-25-6-5-24-42-30-11-7-27(8-12-30)35(40)45-32-15-17-33(18-16-32)46-36(41)28-9-13-31(14-10-28)43-26-23-38-21-19-29(20-22-38)37(2)3/h4,7-22H,1,5-6,23-26H2,2-3H3/q+1.

What are the key properties of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 625.70 g/mol, XLogP of 5.45, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 59002288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).